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The title compound, C7H3BrNO2, was synthesized by the nitration of 1-bromo-2-(trifluoro­meth­yl)benzene. In the crystal structure, there are three independent mol­ecules, one of which lies on a crystallographic mirror plane.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536807048180/lh2517sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536807048180/lh2517Isup2.hkl
Contains datablock I

CCDC reference: 669133

Key indicators

  • Single-crystal X-ray study
  • T = 113 K
  • Mean [sigma](C-C) = 0.006 Å
  • R factor = 0.048
  • wR factor = 0.093
  • Data-to-parameter ratio = 11.4

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT431_ALERT_2_B Short Inter HL..A Contact Br1 .. O1 .. 3.04 Ang.
Alert level C PLAT431_ALERT_2_C Short Inter HL..A Contact Br2 .. O3 .. 3.07 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact Br3 .. O5 .. 3.09 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact F2 .. O1 .. 2.95 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact F4 .. O3 .. 2.96 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact F6 .. O4 .. 2.92 Ang. PLAT431_ALERT_2_C Short Inter HL..A Contact F7 .. O5 .. 2.96 Ang.
Alert level G ABSTM02_ALERT_3_G The ratio of expected to reported Tmax/Tmin(RR) is > 1.10 Tmin and Tmax reported: 0.307 0.644 Tmin and Tmax expected: 0.228 0.617 RR = 1.293 Please check that your absorption correction is appropriate.
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 6 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 1 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Comment top

Substituted trifluoromethylindolo[2,3-b]quinoxaline is useful as a immunomodulating agent (Alaimo, 1983). Herein we report the crystal structure of the starting material 1-bromo-4-nitro-2-(trifluoromethyl)benzene (Fig. 1) obtained from 1-bromo-2-(trifluoromethyl)benzene through nitration. There are two and a half molecules in the asymmetric unit. In each molecule the C—C(F3) bond length reflects the expected lack of delocalization of electrons from the benzene ring.

Related literature top

For related literature, see: Alaimo (1983).

Experimental top

To a mixture of 1-bromo-2-(trifluoromethyl)benzene (75 g, 0.33 mol) and concentrated sulfonic acid (37 ml) was added a mixture of concentrated HNO~3 (15 mL) and concentrated H~2SO~4 (24 ml) and cooled with ice-water. The reaction mixture was stirred at room temperature for 2 h. Then the solution was poured into 500 ml ice-water and a solid appeared which was collected through filtration and recrystalized with ethnaol. 50 mg was dissolved in 20 ml me thanol and the solution was kept at room temperature for 10 d; natural evaporation gave colorless single crystals of suitable for X-ray analysis.

Refinement top

H atoms were positioned geometrically, with C—H = 0.95 Å refined in a riding-model approximation, with Uiso(H)=1.2Ueq.

Structure description top

Substituted trifluoromethylindolo[2,3-b]quinoxaline is useful as a immunomodulating agent (Alaimo, 1983). Herein we report the crystal structure of the starting material 1-bromo-4-nitro-2-(trifluoromethyl)benzene (Fig. 1) obtained from 1-bromo-2-(trifluoromethyl)benzene through nitration. There are two and a half molecules in the asymmetric unit. In each molecule the C—C(F3) bond length reflects the expected lack of delocalization of electrons from the benzene ring.

For related literature, see: Alaimo (1983).

Computing details top

Data collection: CrystalClear (Rigaku, 1999); cell refinement: CrystalClear (Rigaku, 1999); data reduction: CrystalClear (Rigaku, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: CrystalStructure (Rigaku/MSC, 2005); software used to prepare material for publication: CrystalStructure (Rigaku/MSC, 2005).

Figures top
[Figure 1] Fig. 1. The molecular structure of one of the independent molecules in the asymmetric unit drawn with 30% probability ellipsoids.
1-Bromo-4-nitro-2-(trifluoromethyl)benzene top
Crystal data top
C7H3BrF3NO2Dx = 2.098 Mg m3
Mr = 270.01Melting point = 167–169 K
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 7636 reflections
a = 9.775 (2) Åθ = 2.6–25.0°
b = 34.665 (7) ŵ = 4.83 mm1
c = 12.615 (3) ÅT = 113 K
V = 4274.8 (15) Å3Platelet, colorless
Z = 200.32 × 0.28 × 0.10 mm
F(000) = 2600
Data collection top
Rigaku Saturn
diffractometer
3814 independent reflections
Radiation source: rotating anode3342 reflections with I > 2σ(I)
Confocal monochromatorRint = 0.054
Detector resolution: 14.63 pixels mm-1θmax = 25.0°, θmin = 1.7°
ω scansh = 1111
Absorption correction: numerical
(NUMABS; Rigaku, 2005)
k = 4141
Tmin = 0.307, Tmax = 0.644l = 1015
19894 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.048Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.093H-atom parameters constrained
S = 1.23 w = 1/[σ2(Fo2) + (0.0242P)2 + 5.9058P]
where P = (Fo2 + 2Fc2)/3
3814 reflections(Δ/σ)max = 0.002
334 parametersΔρmax = 0.43 e Å3
0 restraintsΔρmin = 0.60 e Å3
Crystal data top
C7H3BrF3NO2V = 4274.8 (15) Å3
Mr = 270.01Z = 20
Orthorhombic, PnmaMo Kα radiation
a = 9.775 (2) ŵ = 4.83 mm1
b = 34.665 (7) ÅT = 113 K
c = 12.615 (3) Å0.32 × 0.28 × 0.10 mm
Data collection top
Rigaku Saturn
diffractometer
3814 independent reflections
Absorption correction: numerical
(NUMABS; Rigaku, 2005)
3342 reflections with I > 2σ(I)
Tmin = 0.307, Tmax = 0.644Rint = 0.054
19894 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0480 restraints
wR(F2) = 0.093H-atom parameters constrained
S = 1.23Δρmax = 0.43 e Å3
3814 reflectionsΔρmin = 0.60 e Å3
334 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Br10.71785 (6)0.75000.49590 (5)0.02333 (17)
Br20.10592 (4)0.551368 (12)0.49280 (3)0.02231 (14)
Br30.51998 (5)0.645799 (12)0.50253 (3)0.02508 (14)
F10.5706 (3)0.71904 (7)0.28711 (19)0.0329 (6)
F20.3915 (4)0.75000.2374 (3)0.0441 (11)
F30.0436 (3)0.57794 (7)0.27940 (19)0.0336 (6)
F40.2229 (3)0.54607 (9)0.23590 (19)0.0419 (8)
F50.0439 (3)0.51612 (7)0.28866 (19)0.0343 (7)
F60.6698 (3)0.61994 (8)0.71395 (19)0.0357 (7)
F70.8453 (3)0.65256 (9)0.76192 (19)0.0428 (8)
F80.6631 (3)0.68178 (7)0.71057 (18)0.0340 (6)
N10.1000 (5)0.75000.5521 (4)0.0237 (12)
N20.5125 (4)0.54562 (10)0.5514 (3)0.0238 (8)
N31.1380 (4)0.65554 (10)0.4493 (3)0.0247 (8)
O10.0275 (5)0.75000.4712 (3)0.0394 (12)
O20.0532 (5)0.75000.6412 (3)0.0401 (13)
O30.5832 (3)0.54160 (9)0.4723 (2)0.0292 (7)
O40.5569 (3)0.54644 (9)0.6419 (2)0.0314 (8)
O51.2087 (3)0.65726 (10)0.5286 (3)0.0381 (9)
O61.1842 (3)0.65564 (10)0.3590 (2)0.0371 (9)
C10.5243 (6)0.75000.5085 (4)0.0188 (13)
C20.4383 (6)0.75000.4201 (4)0.0189 (13)
C30.2988 (6)0.75000.4362 (5)0.0242 (15)
H30.23820.75000.37730.029*
C40.2480 (6)0.75000.5372 (5)0.0200 (13)
C50.3315 (6)0.75000.6263 (4)0.0234 (14)
H50.29370.75000.69570.028*
C60.4716 (6)0.75000.6105 (5)0.0219 (14)
H60.53180.75000.66970.026*
C70.4938 (6)0.75000.3082 (5)0.0256 (14)
C80.0869 (4)0.55219 (11)0.5058 (3)0.0182 (9)
C90.1733 (4)0.54956 (11)0.4182 (3)0.0205 (9)
C100.3136 (4)0.54771 (11)0.4334 (3)0.0203 (10)
H100.37450.54570.37490.024*
C110.3622 (4)0.54888 (12)0.5362 (3)0.0209 (9)
C120.2802 (4)0.55240 (12)0.6238 (3)0.0225 (10)
H120.31810.55370.69310.027*
C130.1405 (5)0.55405 (12)0.6077 (3)0.0242 (10)
H130.08060.55650.66670.029*
C140.1212 (4)0.54739 (13)0.3056 (3)0.0260 (10)
C150.7127 (4)0.64767 (12)0.4907 (3)0.0210 (10)
C160.7981 (4)0.65073 (12)0.5794 (3)0.0201 (10)
C170.9380 (4)0.65353 (12)0.5639 (3)0.0213 (10)
H170.99810.65540.62290.026*
C180.9892 (4)0.65353 (12)0.4621 (3)0.0211 (9)
C190.9059 (4)0.65096 (12)0.3741 (3)0.0226 (10)
H190.94400.65120.30480.027*
C200.7655 (4)0.64801 (12)0.3885 (3)0.0225 (10)
H200.70610.64620.32910.027*
C210.7434 (5)0.65155 (13)0.6910 (3)0.0268 (10)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Br10.0202 (3)0.0245 (3)0.0253 (4)0.0000.0005 (3)0.000
Br20.0167 (2)0.0241 (3)0.0261 (3)0.00012 (18)0.00066 (19)0.00021 (18)
Br30.0192 (3)0.0269 (3)0.0291 (3)0.00023 (18)0.00128 (19)0.00139 (18)
F10.0358 (16)0.0361 (15)0.0268 (14)0.0032 (13)0.0095 (12)0.0070 (11)
F20.028 (2)0.091 (3)0.0139 (19)0.0000.0012 (17)0.000
F30.0398 (16)0.0340 (15)0.0270 (14)0.0056 (13)0.0095 (12)0.0045 (11)
F40.0253 (15)0.082 (2)0.0183 (14)0.0028 (15)0.0004 (12)0.0042 (14)
F50.0393 (16)0.0343 (16)0.0294 (15)0.0051 (13)0.0098 (12)0.0076 (12)
F60.0423 (17)0.0352 (16)0.0295 (15)0.0059 (13)0.0083 (13)0.0103 (12)
F70.0294 (16)0.083 (2)0.0160 (13)0.0012 (16)0.0023 (12)0.0010 (13)
F80.0410 (17)0.0352 (16)0.0259 (14)0.0061 (13)0.0098 (12)0.0043 (11)
N10.022 (3)0.030 (3)0.019 (3)0.0000.002 (2)0.000
N20.021 (2)0.024 (2)0.026 (2)0.0008 (16)0.0073 (18)0.0009 (16)
N30.026 (2)0.026 (2)0.022 (2)0.0000 (17)0.0018 (18)0.0019 (16)
O10.026 (3)0.069 (4)0.023 (2)0.0000.007 (2)0.000
O20.025 (3)0.079 (4)0.016 (2)0.0000.006 (2)0.000
O30.0215 (18)0.042 (2)0.0239 (17)0.0042 (15)0.0010 (14)0.0009 (15)
O40.0261 (18)0.045 (2)0.0229 (17)0.0038 (15)0.0078 (14)0.0005 (14)
O50.0189 (18)0.071 (3)0.0250 (18)0.0058 (17)0.0026 (15)0.0014 (17)
O60.027 (2)0.062 (2)0.0224 (18)0.0043 (17)0.0091 (15)0.0014 (16)
C10.023 (3)0.012 (3)0.021 (3)0.0000.004 (3)0.000
C20.022 (3)0.021 (3)0.014 (3)0.0000.001 (3)0.000
C30.027 (4)0.027 (4)0.018 (3)0.0000.004 (3)0.000
C40.021 (3)0.020 (3)0.019 (3)0.0000.007 (3)0.000
C50.028 (4)0.030 (4)0.013 (3)0.0000.001 (3)0.000
C60.027 (4)0.018 (3)0.021 (3)0.0000.001 (3)0.000
C70.017 (3)0.037 (4)0.022 (3)0.0000.002 (3)0.000
C80.015 (2)0.018 (2)0.021 (2)0.0001 (17)0.0026 (18)0.0025 (17)
C90.025 (3)0.017 (2)0.020 (2)0.0034 (18)0.0015 (19)0.0004 (17)
C100.022 (3)0.022 (2)0.017 (2)0.0043 (19)0.0026 (18)0.0014 (17)
C110.020 (2)0.021 (2)0.022 (2)0.0007 (18)0.0051 (19)0.0002 (18)
C120.025 (3)0.026 (3)0.016 (2)0.000 (2)0.0023 (18)0.0028 (18)
C130.027 (3)0.025 (2)0.021 (2)0.002 (2)0.0072 (19)0.0026 (18)
C140.019 (2)0.036 (3)0.023 (2)0.002 (2)0.002 (2)0.000 (2)
C150.019 (2)0.020 (2)0.024 (2)0.0037 (18)0.0014 (19)0.0005 (18)
C160.022 (3)0.019 (2)0.019 (2)0.0017 (18)0.0005 (19)0.0011 (18)
C170.023 (3)0.020 (2)0.021 (2)0.0019 (19)0.0009 (19)0.0011 (18)
C180.021 (2)0.020 (2)0.022 (2)0.0031 (19)0.002 (2)0.0022 (18)
C190.027 (3)0.025 (2)0.016 (2)0.001 (2)0.0038 (19)0.0008 (18)
C200.024 (3)0.021 (2)0.022 (2)0.002 (2)0.0046 (19)0.0008 (18)
C210.025 (3)0.036 (3)0.019 (2)0.003 (2)0.000 (2)0.003 (2)
Geometric parameters (Å, º) top
Br1—C11.898 (6)C4—C51.388 (8)
Br2—C81.892 (4)C5—C61.385 (8)
Br3—C151.891 (4)C5—H50.9500
F1—C71.336 (4)C6—H60.9500
F2—C71.342 (7)C7—F1i1.336 (4)
F3—C141.343 (5)C8—C131.389 (5)
F4—C141.328 (5)C8—C91.394 (6)
F5—C141.338 (5)C9—C101.386 (6)
F6—C211.342 (5)C9—C141.511 (6)
F7—C211.339 (5)C10—C111.382 (6)
F8—C211.333 (5)C10—H100.9500
N1—O21.213 (6)C11—C121.370 (6)
N1—O11.242 (6)C12—C131.382 (6)
N1—C41.459 (8)C12—H120.9500
N2—O41.221 (4)C13—H130.9500
N2—O31.222 (4)C15—C201.388 (6)
N2—C111.486 (6)C15—C161.400 (6)
N3—O51.217 (4)C16—C171.385 (6)
N3—O61.225 (4)C16—C211.507 (6)
N3—C181.466 (5)C17—C181.378 (6)
C1—C61.387 (8)C17—H170.9500
C1—C21.397 (8)C18—C191.379 (6)
C2—C31.378 (8)C19—C201.389 (6)
C2—C71.511 (8)C19—H190.9500
C3—C41.368 (8)C20—H200.9500
C3—H30.9500
O2—N1—O1123.1 (5)C9—C10—H10121.0
O2—N1—C4119.5 (5)C12—C11—C10123.9 (4)
O1—N1—C4117.4 (5)C12—C11—N2118.8 (4)
O4—N2—O3124.4 (4)C10—C11—N2117.3 (4)
O4—N2—C11118.0 (4)C11—C12—C13117.6 (4)
O3—N2—C11117.6 (3)C11—C12—H12121.2
O5—N3—O6123.7 (4)C13—C12—H12121.2
O5—N3—C18118.4 (4)C12—C13—C8120.4 (4)
O6—N3—C18117.9 (4)C12—C13—H13119.8
C6—C1—C2121.2 (6)C8—C13—H13119.8
C6—C1—Br1116.6 (4)F4—C14—F5106.8 (4)
C2—C1—Br1122.2 (4)F4—C14—F3106.7 (4)
C3—C2—C1118.5 (5)F5—C14—F3106.3 (3)
C3—C2—C7119.5 (5)F4—C14—C9111.8 (4)
C1—C2—C7121.9 (5)F5—C14—C9112.4 (4)
C4—C3—C2119.8 (6)F3—C14—C9112.5 (4)
C4—C3—H3120.1C20—C15—C16121.3 (4)
C2—C3—H3120.1C20—C15—Br3116.4 (3)
C3—C4—C5122.7 (6)C16—C15—Br3122.2 (3)
C3—C4—N1118.7 (5)C17—C16—C15118.8 (4)
C5—C4—N1118.6 (5)C17—C16—C21118.7 (4)
C6—C5—C4117.7 (5)C15—C16—C21122.5 (4)
C6—C5—H5121.1C18—C17—C16119.3 (4)
C4—C5—H5121.1C18—C17—H17120.3
C5—C6—C1120.1 (6)C16—C17—H17120.3
C5—C6—H6120.0C17—C18—C19122.4 (4)
C1—C6—H6120.0C17—C18—N3117.6 (4)
F1i—C7—F1106.9 (5)C19—C18—N3120.0 (4)
F1i—C7—F2106.6 (3)C18—C19—C20118.8 (4)
F1—C7—F2106.6 (3)C18—C19—H19120.6
F1i—C7—C2112.8 (3)C20—C19—H19120.6
F1—C7—C2112.8 (3)C15—C20—C19119.4 (4)
F2—C7—C2110.7 (5)C15—C20—H20120.3
C13—C8—C9120.5 (4)C19—C20—H20120.3
C13—C8—Br2117.2 (3)F8—C21—F7107.1 (4)
C9—C8—Br2122.3 (3)F8—C21—F6106.7 (3)
C10—C9—C8119.6 (4)F7—C21—F6106.0 (3)
C10—C9—C14117.5 (4)F8—C21—C16113.4 (4)
C8—C9—C14123.0 (4)F7—C21—C16111.1 (4)
C11—C10—C9117.9 (4)F6—C21—C16112.1 (4)
C11—C10—H10121.0
C6—C1—C2—C30.000 (1)C10—C11—C12—C131.4 (7)
Br1—C1—C2—C3180.0N2—C11—C12—C13177.8 (4)
C6—C1—C2—C7180.000 (2)C11—C12—C13—C80.0 (6)
Br1—C1—C2—C70.000 (2)C9—C8—C13—C121.5 (6)
C1—C2—C3—C40.000 (1)Br2—C8—C13—C12176.1 (3)
C7—C2—C3—C4180.000 (1)C10—C9—C14—F43.5 (6)
C2—C3—C4—C50.000 (1)C8—C9—C14—F4178.4 (4)
C2—C3—C4—N1180.0C10—C9—C14—F5116.6 (4)
O2—N1—C4—C3180.000 (1)C8—C9—C14—F561.6 (5)
O1—N1—C4—C30.000 (1)C10—C9—C14—F3123.5 (4)
O2—N1—C4—C50.000 (1)C8—C9—C14—F358.4 (5)
O1—N1—C4—C5180.000 (1)C20—C15—C16—C171.0 (6)
C3—C4—C5—C60.000 (1)Br3—C15—C16—C17177.4 (3)
N1—C4—C5—C6180.000 (1)C20—C15—C16—C21178.3 (4)
C4—C5—C6—C10.000 (1)Br3—C15—C16—C211.9 (6)
C2—C1—C6—C50.000 (1)C15—C16—C17—C180.5 (6)
Br1—C1—C6—C5180.000 (1)C21—C16—C17—C18178.8 (4)
C3—C2—C7—F1i119.4 (4)C16—C17—C18—C190.2 (6)
C1—C2—C7—F1i60.6 (4)C16—C17—C18—N3178.5 (4)
C3—C2—C7—F1119.4 (4)O5—N3—C18—C170.3 (6)
C1—C2—C7—F160.6 (4)O6—N3—C18—C17179.8 (4)
C3—C2—C7—F20.000 (1)O5—N3—C18—C19179.0 (4)
C1—C2—C7—F2180.0O6—N3—C18—C191.4 (6)
C13—C8—C9—C101.8 (6)C17—C18—C19—C200.5 (7)
Br2—C8—C9—C10175.7 (3)N3—C18—C19—C20178.2 (4)
C13—C8—C9—C14179.9 (4)C16—C15—C20—C190.8 (6)
Br2—C8—C9—C142.4 (6)Br3—C15—C20—C19177.4 (3)
C8—C9—C10—C110.5 (6)C18—C19—C20—C150.1 (6)
C14—C9—C10—C11178.7 (4)C17—C16—C21—F8116.7 (4)
C9—C10—C11—C121.1 (6)C15—C16—C21—F862.6 (6)
C9—C10—C11—N2178.1 (4)C17—C16—C21—F74.0 (6)
O4—N2—C11—C120.4 (6)C15—C16—C21—F7176.7 (4)
O3—N2—C11—C12178.3 (4)C17—C16—C21—F6122.4 (4)
O4—N2—C11—C10179.7 (4)C15—C16—C21—F658.3 (6)
O3—N2—C11—C100.9 (6)
Symmetry code: (i) x, y+3/2, z.

Experimental details

Crystal data
Chemical formulaC7H3BrF3NO2
Mr270.01
Crystal system, space groupOrthorhombic, Pnma
Temperature (K)113
a, b, c (Å)9.775 (2), 34.665 (7), 12.615 (3)
V3)4274.8 (15)
Z20
Radiation typeMo Kα
µ (mm1)4.83
Crystal size (mm)0.32 × 0.28 × 0.10
Data collection
DiffractometerRigaku Saturn
Absorption correctionNumerical
(NUMABS; Rigaku, 2005)
Tmin, Tmax0.307, 0.644
No. of measured, independent and
observed [I > 2σ(I)] reflections
19894, 3814, 3342
Rint0.054
(sin θ/λ)max1)0.595
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.048, 0.093, 1.23
No. of reflections3814
No. of parameters334
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.43, 0.60

Computer programs: CrystalClear (Rigaku, 1999), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), CrystalStructure (Rigaku/MSC, 2005).

Selected bond lengths (Å) top
C2—C71.511 (8)C16—C211.507 (6)
C9—C141.511 (6)
 

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