The enantiomerically pure (
S) title compound, C
19H
17ClN
2O
3, was crystallized from a 1:1 mixture of ethanol and dichloromethane. The 1,4-diazepine ring has a boat conformation with the C atom in position 3 displaced by 0.729 (4) Å from the plane defined by the atoms in positions 1, 2, 4 and 5. A weak C—H
O interaction, the most prominent feature of the crystal packing, links the molecules into infinite chains stretched along the
c axis. The title compound, as well as other 1,4-benzodiazepin-2-one derivatives, are suitable precursors for the synthesis of enantiomerically pure α-amino acids and their congeners.
Supporting information
CCDC reference: 180788
Key indicators
- Single-crystal X-ray study
- T = 293 K
- Mean (C-C) = 0.012 Å
- R factor = 0.052
- wR factor = 0.154
- Data-to-parameter ratio = 7.6
checkCIF results
No syntax errors found
ADDSYM reports no extra symmetry
Alert Level C:
RINTA_01 Alert C The value of Rint is greater than 0.10
Rint given 0.113
General Notes
REFLT_03
From the CIF: _diffrn_reflns_theta_max 26.30
From the CIF: _reflns_number_total 1796
Count of symmetry unique reflns 1801
Completeness (_total/calc) 99.72%
TEST3: Check Friedels for noncentro structure
Estimate of Friedel pairs measured 0
Fraction of Friedel pairs measured 0.000
Are heavy atom types Z>Si present yes
WARNING: Large fraction of Friedel related reflns may
be needed to determine absolute structure
0 Alert Level A = Potentially serious problem
0 Alert Level B = Potential problem
1 Alert Level C = Please check
Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: SET4 and CELDIM in CAD-4 Software; data reduction: HELENA (Spek, 1997); program(s) used to solve structure: SIR97 (Altomare et al., 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEPII (Johnson, 1976); software used to prepare material for publication: PLATON (Spek, 1990).
3-acetoxymethyl-7-chloro-1,3-dihydro-1-methyl-5-phenyl-
2
H-1,4-benzodiazepin-2-one
top
Crystal data top
C19H17ClN2O3 | Dx = 1.371 Mg m−3 |
Mr = 356.80 | Mo Kα radiation, λ = 0.71069 Å |
Hexagonal, P61 | Cell parameters from 20 reflections |
Hall symbol: P 61 | θ = 4.9–20.3° |
a = 11.075 (5) Å | µ = 0.24 mm−1 |
c = 24.40 (4) Å | T = 293 K |
V = 2592 (5) Å3 | Prismatic, colourless |
Z = 6 | 0.20 × 0.20 × 0.18 mm |
F(000) = 1116 | |
Data collection top
Enraf-Nonius CAD-4 diffractometer | Rint = 0.113 |
Radiation source: X-ray tube | θmax = 26.3°, θmin = 2.1° |
Graphite monochromator | h = −13→0 |
θ/2θ scans | k = 0→13 |
2904 measured reflections | l = −30→0 |
1796 independent reflections | 3 standard reflections every 120 min |
798 reflections with I > 2σ(I) | intensity decay: none |
Refinement top
Refinement on F2 | H-atom parameters constrained |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0712P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.052 | (Δ/σ)max < 0.001 |
wR(F2) = 0.154 | Δρmax = 0.29 e Å−3 |
S = 0.97 | Δρmin = −0.27 e Å−3 |
1796 reflections | Absolute structure: Flack,1983; no Friedel pairs |
236 parameters | Absolute structure parameter: 0.1 (2) |
1 restraint | |
Special details top
Geometry. Bond distances, angles etc. have been calculated using the rounded
fractional coordinates. All e.s.d.'s are estimated from the variances of the
(full) variance-covariance matrix. The cell e.s.d.'s are taken into account in
the estimation of distances, angles and torsion angles |
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 | 1.3483 (2) | 0.6783 (2) | 0.04034 (10) | 0.0625 (8) | |
O11 | 0.5970 (6) | −0.0037 (6) | 0.0462 (2) | 0.069 (2) | |
O13 | 0.7799 (11) | −0.1407 (9) | 0.0113 (3) | 0.125 (4) | |
O15 | 0.7377 (13) | −0.3463 (10) | 0.0369 (5) | 0.155 (6) | |
N1 | 0.7595 (6) | 0.2235 (6) | 0.0471 (2) | 0.041 (2) | |
N4 | 0.8783 (6) | 0.1035 (6) | 0.1236 (2) | 0.041 (2) | |
C2 | 0.7190 (9) | 0.0863 (9) | 0.0516 (2) | 0.044 (3) | |
C3 | 0.8305 (9) | 0.0529 (9) | 0.0674 (3) | 0.050 (3) | |
C5 | 0.9538 (8) | 0.2331 (8) | 0.1311 (3) | 0.039 (3) | |
C6 | 1.1323 (8) | 0.4451 (7) | 0.0831 (2) | 0.039 (3) | |
C7 | 1.1763 (7) | 0.5436 (8) | 0.0422 (3) | 0.042 (2) | |
C8 | 1.0842 (8) | 0.5374 (9) | 0.0040 (3) | 0.048 (3) | |
C9 | 0.9480 (9) | 0.4317 (9) | 0.0055 (3) | 0.045 (3) | |
C10 | 0.6536 (9) | 0.2586 (12) | 0.0310 (4) | 0.075 (4) | |
C12 | 0.7848 (11) | −0.1001 (9) | 0.0678 (3) | 0.065 (3) | |
C14 | 0.7525 (14) | −0.2625 (14) | −0.0009 (5) | 0.098 (6) | |
C16 | 0.7363 (18) | −0.2960 (15) | −0.0590 (5) | 0.150 (8) | |
C17 | 1.0038 (7) | 0.2829 (9) | 0.1872 (2) | 0.039 (3) | |
C18 | 1.0346 (8) | 0.2022 (9) | 0.2223 (3) | 0.050 (3) | |
C19 | 1.0691 (9) | 0.2414 (10) | 0.2761 (3) | 0.056 (3) | |
C20 | 1.0753 (9) | 0.3583 (11) | 0.2950 (3) | 0.072 (4) | |
C21 | 1.0480 (9) | 0.4412 (10) | 0.2615 (3) | 0.058 (3) | |
C22 | 1.0163 (8) | 0.4044 (8) | 0.2067 (3) | 0.047 (3) | |
C51 | 0.9963 (7) | 0.3388 (7) | 0.0859 (3) | 0.032 (2) | |
C91 | 0.9007 (7) | 0.3280 (8) | 0.0462 (3) | 0.038 (3) | |
H3 | 0.9093 | 0.1010 | 0.0422 | 0.0601* | |
H6 | 1.1958 | 0.4505 | 0.1093 | 0.0465* | |
H8 | 1.1136 | 0.6049 | −0.0233 | 0.0565* | |
H9 | 0.8858 | 0.4286 | −0.0207 | 0.0545* | |
H10A | 0.6476 | 0.2588 | −0.0082 | 0.1128* | |
H10B | 0.6786 | 0.3492 | 0.0449 | 0.1128* | |
H10C | 0.5649 | 0.1907 | 0.0458 | 0.1128* | |
H12A | 0.8506 | −0.1161 | 0.0882 | 0.0785* | |
H12B | 0.6936 | −0.1534 | 0.0846 | 0.0785* | |
H16A | 0.8194 | −0.2921 | −0.0726 | 0.2241* | |
H16B | 0.7203 | −0.2298 | −0.0784 | 0.2241* | |
H16C | 0.6583 | −0.3880 | −0.0643 | 0.2241* | |
H18 | 1.0317 | 0.1219 | 0.2092 | 0.0602* | |
H19 | 1.0882 | 0.1867 | 0.2994 | 0.0675* | |
H20 | 1.0985 | 0.3834 | 0.3315 | 0.0862* | |
H21 | 1.0507 | 0.5208 | 0.2751 | 0.0696* | |
H22 | 1.0033 | 0.4629 | 0.1831 | 0.0563* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cl1 | 0.0503 (14) | 0.0509 (13) | 0.0695 (13) | 0.0126 (11) | 0.0062 (12) | 0.0174 (12) |
O11 | 0.057 (4) | 0.064 (4) | 0.048 (4) | 0.002 (3) | −0.013 (3) | −0.001 (3) |
O13 | 0.215 (10) | 0.067 (5) | 0.068 (5) | 0.052 (6) | −0.032 (6) | −0.022 (4) |
O15 | 0.233 (13) | 0.077 (6) | 0.134 (9) | 0.062 (7) | 0.011 (9) | 0.011 (7) |
N1 | 0.037 (4) | 0.045 (4) | 0.032 (4) | 0.013 (3) | −0.002 (3) | 0.003 (3) |
N4 | 0.044 (4) | 0.035 (4) | 0.035 (4) | 0.013 (3) | 0.003 (3) | 0.002 (3) |
C2 | 0.041 (5) | 0.051 (6) | 0.025 (5) | 0.011 (4) | −0.005 (3) | −0.002 (4) |
C3 | 0.052 (5) | 0.057 (6) | 0.029 (4) | 0.018 (5) | −0.001 (4) | −0.001 (4) |
C5 | 0.038 (5) | 0.048 (5) | 0.033 (4) | 0.022 (4) | 0.002 (4) | −0.005 (4) |
C6 | 0.041 (5) | 0.037 (4) | 0.037 (5) | 0.018 (4) | 0.001 (4) | −0.003 (4) |
C7 | 0.045 (4) | 0.041 (4) | 0.037 (4) | 0.020 (4) | 0.008 (4) | 0.000 (4) |
C8 | 0.056 (6) | 0.045 (5) | 0.040 (5) | 0.024 (5) | 0.003 (4) | 0.006 (4) |
C9 | 0.047 (5) | 0.054 (5) | 0.038 (5) | 0.028 (5) | −0.005 (4) | 0.003 (4) |
C10 | 0.054 (6) | 0.114 (8) | 0.072 (7) | 0.053 (6) | −0.007 (5) | 0.016 (6) |
C12 | 0.099 (7) | 0.039 (5) | 0.042 (5) | 0.023 (5) | −0.008 (5) | −0.018 (4) |
C14 | 0.104 (10) | 0.071 (9) | 0.097 (11) | 0.027 (8) | −0.007 (8) | −0.025 (8) |
C16 | 0.182 (16) | 0.101 (11) | 0.110 (12) | 0.029 (11) | −0.010 (10) | −0.054 (9) |
C17 | 0.032 (4) | 0.042 (5) | 0.032 (4) | 0.011 (4) | 0.003 (3) | 0.000 (4) |
C18 | 0.046 (5) | 0.059 (5) | 0.041 (6) | 0.023 (4) | −0.001 (4) | 0.007 (4) |
C19 | 0.049 (5) | 0.061 (6) | 0.039 (5) | 0.013 (5) | −0.013 (4) | 0.001 (4) |
C20 | 0.060 (7) | 0.079 (8) | 0.030 (5) | 0.000 (6) | −0.010 (5) | 0.005 (5) |
C21 | 0.062 (6) | 0.061 (6) | 0.038 (5) | 0.021 (5) | 0.001 (4) | −0.019 (5) |
C22 | 0.044 (4) | 0.047 (5) | 0.043 (4) | 0.017 (4) | 0.006 (4) | −0.002 (5) |
C51 | 0.037 (4) | 0.032 (4) | 0.026 (4) | 0.017 (4) | 0.001 (3) | −0.003 (3) |
C91 | 0.044 (4) | 0.049 (5) | 0.030 (4) | 0.030 (4) | −0.002 (4) | −0.007 (4) |
Geometric parameters (Å, º) top
Cl1—C7 | 1.736 (9) | C18—C19 | 1.375 (11) |
O11—C2 | 1.221 (12) | C19—C20 | 1.343 (14) |
O13—C12 | 1.443 (11) | C20—C21 | 1.371 (14) |
O13—C14 | 1.261 (17) | C21—C22 | 1.391 (11) |
O15—C14 | 1.260 (17) | C51—C91 | 1.395 (12) |
N1—C2 | 1.357 (11) | C3—H3 | 0.9792 |
N1—C10 | 1.462 (14) | C6—H6 | 0.9299 |
N1—C91 | 1.406 (11) | C8—H8 | 0.9307 |
N4—C3 | 1.476 (9) | C9—H9 | 0.9291 |
N4—C5 | 1.262 (10) | C10—H10A | 0.9591 |
C2—C3 | 1.506 (15) | C10—H10B | 0.9604 |
C3—C12 | 1.507 (13) | C10—H10C | 0.9602 |
C5—C17 | 1.476 (10) | C12—H12A | 0.9708 |
C5—C51 | 1.502 (11) | C12—H12B | 0.9701 |
C6—C7 | 1.375 (10) | C16—H16A | 0.9600 |
C6—C51 | 1.373 (11) | C16—H16B | 0.9605 |
C7—C8 | 1.358 (12) | C16—H16C | 0.9600 |
C8—C9 | 1.372 (14) | C18—H18 | 0.9301 |
C9—C91 | 1.406 (11) | C19—H19 | 0.9299 |
C14—C16 | 1.454 (18) | C20—H20 | 0.9304 |
C17—C18 | 1.398 (12) | C21—H21 | 0.9291 |
C17—C22 | 1.367 (12) | C22—H22 | 0.9296 |
| | | |
Cl1···O11i | 3.211 (8) | C9···H10B | 2.8168 |
Cl1···C22ii | 3.565 (13) | C10···H6x | 3.1000 |
Cl1···H10Aiii | 2.9622 | C10···H9 | 2.6297 |
Cl1···H20iv | 3.0652 | C17···H6 | 2.7632 |
O11···Cl1v | 3.211 (8) | C18···H3vi | 2.9626 |
O11···O13 | 3.194 (15) | C20···H8xi | 3.0908 |
O11···C9vi | 3.171 (11) | C22···H6 | 2.9743 |
O11···C8vi | 3.320 (11) | C51···H3 | 2.5418 |
O13···O11 | 3.194 (15) | C51···H22 | 2.7233 |
O15···C16vi | 3.39 (3) | C91···H3 | 2.5648 |
O15···C22vii | 3.380 (17) | H3···C51 | 2.5418 |
O15···C21vii | 3.410 (18) | H3···C91 | 2.5648 |
O11···H10C | 2.3509 | H3···N4ii | 2.8086 |
O11···H12B | 2.5598 | H3···C18ii | 2.9626 |
O11···H21viii | 2.8288 | H3···H18ii | 2.4167 |
O11···H9vi | 2.8134 | H6···C17 | 2.7632 |
O13···H12Aii | 2.7581 | H6···C22 | 2.9743 |
O15···H12A | 2.5382 | H6···C10iii | 3.1000 |
O15···H16Bvi | 2.4319 | H6···H10Aiii | 2.4705 |
O15···H12B | 2.6830 | H8···C20iv | 3.0908 |
O15···H21vii | 2.8405 | H8···H10Cii | 2.4983 |
O15···H22vii | 2.7550 | H9···C10 | 2.6297 |
N1···N4 | 2.955 (10) | H9···H10A | 2.3726 |
N4···N1 | 2.955 (10) | H9···H10B | 2.5676 |
N4···H18 | 2.6355 | H9···O11ii | 2.8134 |
N4···H3vi | 2.8086 | H10A···C9 | 2.9111 |
C2···C8vi | 3.469 (14) | H10A···H9 | 2.3726 |
C2···C9vi | 3.550 (13) | H10A···Cl1x | 2.9622 |
C6···C22 | 3.220 (11) | H10A···H6x | 2.4705 |
C6···C18ii | 3.588 (15) | H10B···C9 | 2.8168 |
C6···C22ii | 3.534 (15) | H10B···H9 | 2.5676 |
C6···C17ii | 3.400 (15) | H10C···O11 | 2.3509 |
C8···C16ix | 3.58 (2) | H10C···H8vi | 2.4983 |
C8···O11ii | 3.320 (11) | H12A···O15 | 2.5382 |
C8···C2ii | 3.469 (12) | H12A···O13vi | 2.7581 |
C9···O11ii | 3.171 (11) | H12A···H16Bvi | 2.5474 |
C9···C2ii | 3.550 (13) | H12B···O11 | 2.5598 |
C16···O15ii | 3.39 (2) | H12B···O15 | 2.6830 |
C16···C8vii | 3.584 (18) | H16B···O15ii | 2.4319 |
C17···C6vi | 3.400 (15) | H16B···H12Aii | 2.5474 |
C18···C6vi | 3.588 (17) | H16C···C6vii | 2.9915 |
C21···O15ix | 3.410 (18) | H16C···C7vii | 2.7685 |
C22···Cl1vi | 3.565 (12) | H16C···C8vii | 2.8786 |
C22···C6vi | 3.534 (14) | H18···N4 | 2.6355 |
C22···C6 | 3.220 (11) | H18···H3vi | 2.4167 |
C22···O15ix | 3.380 (17) | H20···Cl1xi | 3.0652 |
C6···H22 | 2.8841 | H21···O15ix | 2.8405 |
C6···H16Cix | 2.9915 | H21···O11xii | 2.8288 |
C7···H16Cix | 2.7685 | H22···C6 | 2.8841 |
C8···H16Cix | 2.8786 | H22···C51 | 2.7233 |
C9···H10A | 2.9111 | H22···O15ix | 2.7550 |
| | | |
C12—O13—C14 | 120.7 (9) | C9—C91—C51 | 117.6 (8) |
C2—N1—C10 | 117.4 (8) | N4—C3—H3 | 108.85 |
C2—N1—C91 | 122.2 (8) | C2—C3—H3 | 108.88 |
C10—N1—C91 | 119.2 (7) | C12—C3—H3 | 108.84 |
C3—N4—C5 | 118.3 (6) | C7—C6—H6 | 119.37 |
O11—C2—N1 | 121.1 (9) | C51—C6—H6 | 119.44 |
O11—C2—C3 | 122.4 (8) | C7—C8—H8 | 119.92 |
N1—C2—C3 | 116.3 (8) | C9—C8—H8 | 119.91 |
N4—C3—C2 | 109.1 (7) | C8—C9—H9 | 119.42 |
N4—C3—C12 | 106.0 (6) | C91—C9—H9 | 119.41 |
C2—C3—C12 | 115.0 (9) | N1—C10—H10A | 109.55 |
N4—C5—C17 | 118.1 (7) | N1—C10—H10B | 109.41 |
N4—C5—C51 | 123.4 (7) | N1—C10—H10C | 109.41 |
C17—C5—C51 | 118.5 (7) | H10A—C10—H10B | 109.52 |
C7—C6—C51 | 121.2 (7) | H10A—C10—H10C | 109.53 |
Cl1—C7—C6 | 120.1 (6) | H10B—C10—H10C | 109.42 |
Cl1—C7—C8 | 119.9 (6) | O13—C12—H12A | 110.43 |
C6—C7—C8 | 119.9 (8) | O13—C12—H12B | 110.46 |
C7—C8—C9 | 120.2 (8) | C3—C12—H12A | 110.42 |
C8—C9—C91 | 121.2 (8) | C3—C12—H12B | 110.49 |
O13—C12—C3 | 106.5 (7) | H12A—C12—H12B | 108.56 |
O13—C14—O15 | 119.2 (11) | C14—C16—H16A | 109.49 |
O13—C14—C16 | 115.9 (12) | C14—C16—H16B | 109.46 |
O15—C14—C16 | 124.9 (13) | C14—C16—H16C | 109.52 |
C5—C17—C18 | 119.7 (7) | H16A—C16—H16B | 109.44 |
C5—C17—C22 | 121.7 (7) | H16A—C16—H16C | 109.47 |
C18—C17—C22 | 118.6 (6) | H16B—C16—H16C | 109.44 |
C17—C18—C19 | 120.1 (8) | C17—C18—H18 | 119.87 |
C18—C19—C20 | 120.3 (9) | C19—C18—H18 | 120.06 |
C19—C20—C21 | 121.2 (8) | C18—C19—H19 | 119.85 |
C20—C21—C22 | 119.0 (9) | C20—C19—H19 | 119.88 |
C17—C22—C21 | 120.6 (8) | C19—C20—H20 | 119.37 |
C5—C51—C6 | 119.1 (7) | C21—C20—H20 | 119.40 |
C5—C51—C91 | 120.9 (7) | C20—C21—H21 | 120.59 |
C6—C51—C91 | 119.9 (7) | C22—C21—H21 | 120.41 |
N1—C91—C9 | 119.4 (7) | C17—C22—H22 | 119.71 |
N1—C91—C51 | 122.9 (7) | C21—C22—H22 | 119.66 |
| | | |
C12—O13—C14—C16 | 173.9 (14) | C51—C5—C17—C18 | −145.6 (9) |
C14—O13—C12—C3 | 175.8 (13) | N4—C5—C51—C6 | −135.4 (9) |
C12—O13—C14—O15 | −4 (2) | N4—C5—C51—C91 | 42.9 (13) |
C91—N1—C2—O11 | −171.8 (6) | C51—C5—C17—C22 | 36.7 (13) |
C91—N1—C2—C3 | 12.4 (8) | C51—C6—C7—Cl1 | 179.0 (6) |
C10—N1—C2—C3 | 179.1 (6) | C7—C6—C51—C5 | 179.5 (7) |
C10—N1—C2—O11 | −5.1 (9) | C7—C6—C51—C91 | 1.2 (12) |
C10—N1—C91—C9 | −34.8 (10) | C51—C6—C7—C8 | 0.6 (12) |
C2—N1—C91—C9 | 131.7 (7) | Cl1—C7—C8—C9 | −179.6 (7) |
C10—N1—C91—C51 | 141.6 (8) | C6—C7—C8—C9 | −1.2 (13) |
C2—N1—C91—C51 | −52.0 (10) | C7—C8—C9—C91 | 0.0 (14) |
C3—N4—C5—C17 | −178.7 (8) | C8—C9—C91—C51 | 1.8 (13) |
C3—N4—C5—C51 | 0.7 (14) | C8—C9—C91—N1 | 178.4 (8) |
C5—N4—C3—C12 | 162.3 (9) | C18—C17—C22—C21 | −5.1 (14) |
C5—N4—C3—C2 | −73.3 (10) | C5—C17—C22—C21 | 172.5 (9) |
N1—C2—C3—N4 | 65.6 (8) | C5—C17—C18—C19 | −174.1 (9) |
O11—C2—C3—N4 | −110.2 (7) | C22—C17—C18—C19 | 3.6 (14) |
O11—C2—C3—C12 | 8.7 (9) | C17—C18—C19—C20 | −0.9 (16) |
N1—C2—C3—C12 | −175.5 (6) | C18—C19—C20—C21 | −0.2 (17) |
N4—C3—C12—O13 | −162.4 (9) | C19—C20—C21—C22 | −1.4 (17) |
C2—C3—C12—O13 | 77.0 (11) | C20—C21—C22—C17 | 4.1 (15) |
C17—C5—C51—C91 | −137.7 (9) | C6—C51—C91—N1 | −178.8 (7) |
C17—C5—C51—C6 | 44.1 (12) | C6—C51—C91—C9 | −2.4 (12) |
N4—C5—C17—C18 | 33.8 (13) | C5—C51—C91—C9 | 179.4 (8) |
N4—C5—C17—C22 | −143.8 (9) | C5—C51—C91—N1 | 3.0 (12) |
Symmetry codes: (i) x+1, y+1, z; (ii) y+1, −x+y+1, z−1/6; (iii) x−y+1, x, z+1/6; (iv) −x+y+2, −x+2, z−1/3; (v) x−1, y−1, z; (vi) x−y, x−1, z+1/6; (vii) y, −x+y, z−1/6; (viii) −x+y+1, −x+1, z−1/3; (ix) x−y, x, z+1/6; (x) y, −x+y+1, z−1/6; (xi) −y+2, x−y, z+1/3; (xii) −y+1, x−y, z+1/3. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
C16—H16B···O15ii | 0.9605 | 2.4319 | 3.39 (2) | 173.53 |
Symmetry code: (ii) y+1, −x+y+1, z−1/6. |