In the molecule of the title compound, C
23H
17Cl
2N
3O
3, the nearly planar benzotriazole system is oriented at dihedral angles of 19.53 (1) and 62.95 (1)°, respectively, with respect to the tolyl and dichlorophenyl rings. In the crystal structure, molecules are linked into chains along the
a axis by intermolecular C—H
O hydrogen bonds.
Supporting information
CCDC reference: 640366
Key indicators
- Single-crystal X-ray study
- T = 294 K
- Mean (C-C) = 0.006 Å
- R factor = 0.063
- wR factor = 0.141
- Data-to-parameter ratio = 13.9
checkCIF/PLATON results
No syntax errors found
Alert level B
PLAT242_ALERT_2_B Check Low Ueq as Compared to Neighbors for C22
Alert level C
PLAT063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.63 mm
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ?
PLAT213_ALERT_2_C Atom Cl2 has ADP max/min Ratio ............. 3.10 prola
PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.33 Ratio
PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.91 Ratio
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C4
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C21
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C3
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C6
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C20
PLAT250_ALERT_2_C Large U3/U1 Ratio for Average U(i,j) Tensor .... 2.11
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 6
PLAT380_ALERT_4_C Check Incorrectly? Oriented X(sp2)-Methyl Moiety C23
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd. # 1
C23 H17 Cl2 N3 O3
0 ALERT level A = In general: serious problem
1 ALERT level B = Potentially serious problem
14 ALERT level C = Check and explain
0 ALERT level G = General alerts; check
1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
9 ALERT type 2 Indicator that the structure model may be wrong or deficient
3 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
0 ALERT type 5 Informative message, check
Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997a); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997a); molecular graphics: SHELXTL (Sheldrick, 1997b); software used to prepare material for publication: SHELXTL, PARST (Nardelli, 1995) and PLATON (Spek, 2003).
2-(Benzotriazol-1-yl)-1-(4-methylbenzoyl)ethyl 2,4-dichlorobenzoate
top
Crystal data top
C23H17Cl2N3O3 | F(000) = 936 |
Mr = 454.30 | Dx = 1.434 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
Hall symbol: -P 2ybc | Cell parameters from 1296 reflections |
a = 5.0020 (6) Å | θ = 2.7–19.1° |
b = 29.782 (4) Å | µ = 0.34 mm−1 |
c = 14.1351 (18) Å | T = 294 K |
β = 92.624 (3)° | Needle, colorless |
V = 2103.5 (5) Å3 | 0.63 × 0.11 × 0.05 mm |
Z = 4 | |
Data collection top
Siemens SMART 1000 CCD area-detector diffractometer | 3881 independent reflections |
Radiation source: fine-focus sealed tube | 2214 reflections with I > 2σ(I) |
Graphite monochromator | Rint = 0.050 |
Detector resolution: 8.33 pixels mm-1 | θmax = 25.5°, θmin = 1.6° |
ω scans | h = −6→5 |
Absorption correction: multi-scan (SADABS; Sheldrick, 1996) | k = −35→36 |
Tmin = 0.956, Tmax = 0.983 | l = −12→17 |
11277 measured reflections | |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.063 | Hydrogen site location: inferred from neighbouring sites |
wR(F2) = 0.141 | H-atom parameters constrained |
S = 1.00 | w = 1/[σ2(Fo2) + (0.0444P)2 + 0.9659P] where P = (Fo2 + 2Fc2)/3 |
3881 reflections | (Δ/σ)max < 0.001 |
280 parameters | Δρmax = 0.31 e Å−3 |
0 restraints | Δρmin = −0.30 e Å−3 |
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 | x | y | z | Uiso*/Ueq | |
Cl1 | 0.2071 (2) | 0.39172 (4) | 0.13277 (7) | 0.0797 (4) | |
Cl2 | −0.3744 (4) | 0.48482 (4) | −0.12103 (13) | 0.1727 (10) | |
O1 | −0.5697 (5) | 0.34770 (9) | −0.37141 (18) | 0.0689 (8) | |
O2 | −0.7546 (5) | 0.35383 (7) | −0.19413 (16) | 0.0531 (6) | |
O3 | −0.7191 (7) | 0.42626 (9) | −0.2237 (2) | 0.1006 (12) | |
N1 | −0.8697 (5) | 0.26949 (9) | −0.2929 (2) | 0.0491 (7) | |
N2 | −0.8268 (7) | 0.25462 (11) | −0.3815 (2) | 0.0681 (9) | |
N3 | −0.6395 (8) | 0.22433 (11) | −0.3777 (2) | 0.0739 (10) | |
C1 | −0.8223 (9) | 0.38743 (13) | −0.5299 (3) | 0.0715 (12) | |
H1A | −0.6814 | 0.3680 | −0.5405 | 0.086* | |
C2 | −0.9281 (11) | 0.41320 (16) | −0.6034 (3) | 0.0890 (15) | |
H2B | −0.8595 | 0.4103 | −0.6631 | 0.107* | |
C3 | −1.1298 (11) | 0.44267 (16) | −0.5906 (4) | 0.0895 (16) | |
C4 | −1.2277 (10) | 0.44558 (16) | −0.5023 (4) | 0.1037 (17) | |
H4A | −1.3649 | 0.4658 | −0.4920 | 0.124* | |
C5 | −1.1294 (8) | 0.41938 (13) | −0.4274 (3) | 0.0751 (12) | |
H5A | −1.2032 | 0.4216 | −0.3684 | 0.090* | |
C6 | −0.9226 (7) | 0.39009 (10) | −0.4410 (3) | 0.0487 (9) | |
C7 | −0.7930 (7) | 0.36301 (11) | −0.3645 (2) | 0.0466 (8) | |
C8 | −0.9402 (6) | 0.35197 (11) | −0.2752 (2) | 0.0476 (9) | |
H8A | −1.0832 | 0.3740 | −0.2674 | 0.057* | |
C9 | −1.0597 (7) | 0.30479 (11) | −0.2781 (3) | 0.0563 (10) | |
H9A | −1.1446 | 0.2993 | −0.2189 | 0.068* | |
H9B | −1.1978 | 0.3036 | −0.3285 | 0.068* | |
C10 | −0.7025 (6) | 0.24793 (10) | −0.2291 (2) | 0.0446 (8) | |
C11 | −0.5571 (7) | 0.21938 (11) | −0.2841 (3) | 0.0524 (9) | |
C12 | −0.3608 (8) | 0.19146 (12) | −0.2420 (3) | 0.0684 (11) | |
H12A | −0.2612 | 0.1720 | −0.2779 | 0.082* | |
C13 | −0.3217 (8) | 0.19388 (13) | −0.1465 (3) | 0.0715 (12) | |
H13A | −0.1893 | 0.1762 | −0.1169 | 0.086* | |
C14 | −0.4747 (8) | 0.22212 (12) | −0.0916 (3) | 0.0657 (11) | |
H14A | −0.4438 | 0.2222 | −0.0262 | 0.079* | |
C15 | −0.6690 (7) | 0.24974 (11) | −0.1308 (2) | 0.0515 (9) | |
H15A | −0.7716 | 0.2684 | −0.0942 | 0.062* | |
C16 | −0.6482 (7) | 0.39480 (12) | −0.1775 (3) | 0.0558 (10) | |
C17 | −0.4381 (7) | 0.39449 (11) | −0.1005 (2) | 0.0486 (9) | |
C18 | −0.3610 (8) | 0.35517 (12) | −0.0564 (2) | 0.0599 (10) | |
H18A | −0.4463 | 0.3287 | −0.0751 | 0.072* | |
C19 | −0.1625 (8) | 0.35330 (12) | 0.0146 (2) | 0.0594 (10) | |
H19A | −0.1138 | 0.3261 | 0.0427 | 0.071* | |
C20 | −0.0403 (7) | 0.39193 (12) | 0.0424 (2) | 0.0545 (9) | |
C21 | −0.1098 (9) | 0.43193 (13) | 0.0007 (3) | 0.0823 (14) | |
H21A | −0.0256 | 0.4583 | 0.0209 | 0.099* | |
C22 | −0.3054 (8) | 0.43310 (12) | −0.0715 (3) | 0.0694 (12) | |
C23 | −1.2452 (13) | 0.47127 (19) | −0.6721 (4) | 0.149 (3) | |
H23A | −1.3857 | 0.4899 | −0.6498 | 0.223* | |
H23B | −1.3161 | 0.4521 | −0.7217 | 0.223* | |
H23C | −1.1067 | 0.4898 | −0.6960 | 0.223* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cl1 | 0.0851 (8) | 0.0869 (7) | 0.0642 (7) | 0.0034 (6) | −0.0286 (6) | 0.0010 (6) |
Cl2 | 0.2320 (19) | 0.0571 (7) | 0.2135 (18) | −0.0451 (9) | −0.1587 (16) | 0.0508 (9) |
O1 | 0.0488 (17) | 0.0825 (18) | 0.0756 (19) | 0.0174 (14) | 0.0034 (14) | 0.0193 (15) |
O2 | 0.0540 (15) | 0.0502 (14) | 0.0538 (15) | −0.0007 (12) | −0.0131 (12) | 0.0071 (11) |
O3 | 0.140 (3) | 0.0501 (16) | 0.105 (2) | −0.0028 (17) | −0.067 (2) | 0.0135 (16) |
N1 | 0.0469 (18) | 0.0511 (17) | 0.0483 (18) | −0.0031 (14) | −0.0095 (14) | 0.0004 (14) |
N2 | 0.094 (3) | 0.063 (2) | 0.046 (2) | −0.0062 (19) | −0.0158 (18) | −0.0011 (16) |
N3 | 0.103 (3) | 0.058 (2) | 0.060 (2) | 0.007 (2) | 0.000 (2) | −0.0058 (17) |
C1 | 0.084 (3) | 0.072 (3) | 0.058 (3) | 0.006 (2) | −0.007 (2) | 0.003 (2) |
C2 | 0.120 (4) | 0.091 (3) | 0.054 (3) | −0.016 (3) | −0.018 (3) | 0.014 (2) |
C3 | 0.096 (4) | 0.078 (3) | 0.090 (4) | −0.014 (3) | −0.035 (3) | 0.040 (3) |
C4 | 0.096 (4) | 0.094 (4) | 0.120 (4) | 0.036 (3) | −0.007 (3) | 0.049 (3) |
C5 | 0.071 (3) | 0.074 (3) | 0.080 (3) | 0.017 (2) | 0.001 (2) | 0.029 (2) |
C6 | 0.049 (2) | 0.0431 (19) | 0.053 (2) | −0.0062 (17) | −0.0092 (18) | 0.0054 (17) |
C7 | 0.038 (2) | 0.0457 (19) | 0.056 (2) | 0.0029 (17) | −0.0052 (17) | −0.0009 (17) |
C8 | 0.036 (2) | 0.054 (2) | 0.052 (2) | 0.0079 (16) | −0.0079 (17) | 0.0045 (17) |
C9 | 0.034 (2) | 0.064 (2) | 0.070 (3) | −0.0005 (18) | −0.0081 (18) | 0.0095 (19) |
C10 | 0.043 (2) | 0.0420 (18) | 0.049 (2) | −0.0088 (16) | −0.0035 (16) | 0.0051 (16) |
C11 | 0.061 (2) | 0.0421 (19) | 0.054 (2) | −0.0015 (18) | 0.0011 (19) | −0.0047 (18) |
C12 | 0.072 (3) | 0.052 (2) | 0.082 (3) | 0.007 (2) | 0.011 (2) | −0.001 (2) |
C13 | 0.064 (3) | 0.057 (2) | 0.092 (3) | 0.013 (2) | −0.015 (2) | 0.009 (2) |
C14 | 0.079 (3) | 0.061 (2) | 0.056 (2) | −0.001 (2) | −0.011 (2) | 0.011 (2) |
C15 | 0.055 (2) | 0.052 (2) | 0.047 (2) | −0.0009 (18) | 0.0056 (17) | 0.0070 (17) |
C16 | 0.066 (3) | 0.044 (2) | 0.056 (2) | 0.0061 (19) | −0.010 (2) | 0.0015 (18) |
C17 | 0.057 (2) | 0.0453 (19) | 0.043 (2) | 0.0032 (17) | −0.0032 (17) | 0.0033 (16) |
C18 | 0.072 (3) | 0.052 (2) | 0.054 (2) | 0.0004 (19) | −0.012 (2) | 0.0007 (18) |
C19 | 0.074 (3) | 0.054 (2) | 0.049 (2) | 0.006 (2) | −0.009 (2) | 0.0068 (18) |
C20 | 0.057 (2) | 0.062 (2) | 0.043 (2) | −0.0004 (19) | −0.0077 (17) | 0.0047 (18) |
C21 | 0.099 (4) | 0.059 (2) | 0.086 (3) | −0.019 (2) | −0.038 (3) | 0.010 (2) |
C22 | 0.082 (3) | 0.050 (2) | 0.073 (3) | −0.008 (2) | −0.027 (2) | 0.020 (2) |
C23 | 0.163 (6) | 0.141 (5) | 0.137 (5) | −0.004 (4) | −0.056 (4) | 0.087 (4) |
Geometric parameters (Å, º) top
Cl1—C20 | 1.738 (3) | C9—H9A | 0.9700 |
Cl2—C22 | 1.720 (4) | C9—H9B | 0.9700 |
O1—C7 | 1.214 (4) | C10—C11 | 1.382 (4) |
O2—C16 | 1.348 (4) | C10—C15 | 1.393 (4) |
O2—C8 | 1.443 (4) | C11—C12 | 1.399 (5) |
O3—C16 | 1.187 (4) | C12—H12A | 0.9300 |
N1—N2 | 1.355 (4) | C13—C12 | 1.356 (5) |
N1—C10 | 1.362 (4) | C13—C14 | 1.397 (5) |
N1—C9 | 1.439 (4) | C13—H13A | 0.9300 |
N3—N2 | 1.300 (4) | C14—H14A | 0.9300 |
N3—C11 | 1.376 (4) | C15—C14 | 1.370 (5) |
C1—C2 | 1.378 (5) | C15—H15A | 0.9300 |
C1—H1A | 0.9300 | C17—C18 | 1.374 (4) |
C4—C3 | 1.364 (7) | C17—C22 | 1.380 (4) |
C4—H4A | 0.9300 | C17—C16 | 1.478 (4) |
C2—C3 | 1.356 (6) | C18—H18A | 0.9300 |
C2—H2B | 0.9300 | C19—C20 | 1.353 (5) |
C3—C23 | 1.524 (6) | C19—C18 | 1.380 (4) |
C5—C4 | 1.387 (5) | C19—H19A | 0.9300 |
C5—H5A | 0.9300 | C20—C21 | 1.367 (5) |
C6—C5 | 1.373 (5) | C21—C22 | 1.382 (5) |
C6—C1 | 1.377 (5) | C21—H21A | 0.9300 |
C6—C7 | 1.474 (4) | C23—H23A | 0.9600 |
C7—C8 | 1.526 (5) | C23—H23B | 0.9600 |
C8—C9 | 1.527 (4) | C23—H23C | 0.9600 |
C8—H8A | 0.9800 | | |
| | | |
C16—O2—C8 | 114.1 (2) | N3—C11—C10 | 109.5 (3) |
N2—N1—C10 | 109.9 (3) | N3—C11—C12 | 130.3 (4) |
N2—N1—C9 | 120.4 (3) | C10—C11—C12 | 120.2 (3) |
C10—N1—C9 | 129.6 (3) | C13—C12—C11 | 117.3 (4) |
N3—N2—N1 | 109.4 (3) | C13—C12—H12A | 121.3 |
N2—N3—C11 | 107.3 (3) | C11—C12—H12A | 121.3 |
C6—C1—C2 | 120.9 (4) | C12—C13—C14 | 121.8 (4) |
C6—C1—H1A | 119.6 | C12—C13—H13A | 119.1 |
C2—C1—H1A | 119.6 | C14—C13—H13A | 119.1 |
C3—C2—C1 | 121.5 (5) | C15—C14—C13 | 122.2 (4) |
C3—C2—H2B | 119.2 | C15—C14—H14A | 118.9 |
C1—C2—H2B | 119.2 | C13—C14—H14A | 118.9 |
C2—C3—C4 | 117.6 (4) | C14—C15—C10 | 115.5 (3) |
C2—C3—C23 | 121.3 (6) | C14—C15—H15A | 122.3 |
C4—C3—C23 | 121.1 (5) | C10—C15—H15A | 122.3 |
C3—C4—C5 | 122.2 (5) | O3—C16—O2 | 120.8 (3) |
C3—C4—H4A | 118.9 | O3—C16—C17 | 126.5 (3) |
C5—C4—H4A | 118.9 | O2—C16—C17 | 112.6 (3) |
C6—C5—C4 | 119.6 (4) | C18—C17—C22 | 117.0 (3) |
C6—C5—H5A | 120.2 | C18—C17—C16 | 121.0 (3) |
C4—C5—H5A | 120.2 | C22—C17—C16 | 122.0 (3) |
C5—C6—C1 | 118.2 (3) | C17—C18—C19 | 122.8 (3) |
C5—C6—C7 | 123.6 (3) | C17—C18—H18A | 118.6 |
C1—C6—C7 | 118.1 (3) | C19—C18—H18A | 118.6 |
O1—C7—C6 | 121.4 (3) | C20—C19—C18 | 118.5 (3) |
O1—C7—C8 | 117.8 (3) | C20—C19—H19A | 120.7 |
C6—C7—C8 | 120.8 (3) | C18—C19—H19A | 120.7 |
O2—C8—C7 | 109.4 (3) | C19—C20—C21 | 120.9 (3) |
O2—C8—C9 | 107.1 (2) | C19—C20—Cl1 | 120.5 (3) |
C7—C8—C9 | 112.3 (3) | C21—C20—Cl1 | 118.6 (3) |
O2—C8—H8A | 109.4 | C20—C21—C22 | 119.9 (3) |
C7—C8—H8A | 109.4 | C20—C21—H21A | 120.1 |
C9—C8—H8A | 109.4 | C22—C21—H21A | 120.1 |
N1—C9—C8 | 114.6 (3) | C17—C22—C21 | 120.8 (3) |
N1—C9—H9A | 108.6 | C17—C22—Cl2 | 122.7 (3) |
C8—C9—H9A | 108.6 | C21—C22—Cl2 | 116.4 (3) |
N1—C9—H9B | 108.6 | C3—C23—H23A | 109.5 |
C8—C9—H9B | 108.6 | C3—C23—H23B | 109.5 |
H9A—C9—H9B | 107.6 | H23A—C23—H23B | 109.5 |
N1—C10—C11 | 103.9 (3) | C3—C23—H23C | 109.5 |
N1—C10—C15 | 133.2 (3) | H23A—C23—H23C | 109.5 |
C11—C10—C15 | 122.9 (3) | H23B—C23—H23C | 109.5 |
| | | |
C5—C6—C7—O1 | −158.8 (4) | N1—C10—C11—C12 | 179.7 (3) |
C1—C6—C7—O1 | 18.0 (5) | C15—C10—C11—C12 | −1.8 (5) |
C5—C6—C7—C8 | 23.3 (5) | N2—N1—C9—C8 | −92.7 (4) |
C1—C6—C7—C8 | −159.8 (3) | C10—N1—C9—C8 | 83.7 (4) |
C18—C19—C20—C21 | −0.5 (6) | O2—C8—C9—N1 | −63.8 (4) |
C18—C19—C20—Cl1 | 178.9 (3) | C7—C8—C9—N1 | 56.3 (4) |
C16—O2—C8—C7 | 63.3 (4) | C19—C20—C21—C22 | −0.7 (7) |
C16—O2—C8—C9 | −174.8 (3) | Cl1—C20—C21—C22 | 179.8 (3) |
O1—C7—C8—O2 | 40.3 (4) | N1—C10—C15—C14 | 179.9 (3) |
C6—C7—C8—O2 | −141.8 (3) | C11—C10—C15—C14 | 2.0 (5) |
O1—C7—C8—C9 | −78.5 (4) | C18—C17—C22—C21 | −1.9 (6) |
C6—C7—C8—C9 | 99.5 (3) | C16—C17—C22—C21 | 179.9 (4) |
N2—N1—C10—C11 | 0.0 (3) | C18—C17—C22—Cl2 | 178.9 (3) |
C9—N1—C10—C11 | −176.6 (3) | C16—C17—C22—Cl2 | 0.8 (6) |
N2—N1—C10—C15 | −178.2 (3) | C20—C21—C22—C17 | 2.0 (7) |
C9—N1—C10—C15 | 5.1 (6) | C20—C21—C22—Cl2 | −178.8 (4) |
C8—O2—C16—O3 | 4.3 (5) | C10—C15—C14—C13 | −0.4 (5) |
C8—O2—C16—C17 | −173.8 (3) | C12—C13—C14—C15 | −1.5 (6) |
C18—C17—C16—O3 | −175.4 (4) | C14—C13—C12—C11 | 1.6 (6) |
C22—C17—C16—O3 | 2.6 (7) | N3—C11—C12—C13 | 179.8 (4) |
C18—C17—C16—O2 | 2.6 (5) | C10—C11—C12—C13 | −0.1 (5) |
C22—C17—C16—O2 | −179.3 (4) | C1—C6—C5—C4 | −0.9 (6) |
C11—N3—N2—N1 | −0.2 (4) | C7—C6—C5—C4 | 175.9 (4) |
C10—N1—N2—N3 | 0.1 (4) | C5—C6—C1—C2 | −0.5 (6) |
C9—N1—N2—N3 | 177.1 (3) | C7—C6—C1—C2 | −177.5 (3) |
C22—C17—C18—C19 | 0.6 (6) | C6—C5—C4—C3 | 1.5 (7) |
C16—C17—C18—C19 | 178.8 (4) | C6—C1—C2—C3 | 1.4 (7) |
C20—C19—C18—C17 | 0.6 (6) | C1—C2—C3—C4 | −0.8 (7) |
N2—N3—C11—C10 | 0.2 (4) | C1—C2—C3—C23 | 179.7 (4) |
N2—N3—C11—C12 | −179.6 (4) | C5—C4—C3—C2 | −0.6 (8) |
N1—C10—C11—N3 | −0.2 (4) | C5—C4—C3—C23 | 178.8 (4) |
C15—C10—C11—N3 | 178.3 (3) | | |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C9—H9B···O1i | 0.97 | 2.33 | 3.094 (4) | 135 |
C18—H18A···O2 | 0.93 | 2.35 | 2.705 (4) | 102 |
Symmetry code: (i) x−1, y, z. |