Information card for entry 8105010

Structure parameters

• Formula: C14 H15 Cl N2 O3 S
• Calculated formula: C14 H15 Cl N2 O3 S
• SMILES: Clc1cc2c(O[C@@]3(NC(=S)N[C@H]2[C@H]3C(=O)OCC)C)cc1.Clc1cc2c(O[C@]3(NC(=S)N[C@@H]2[C@@H]3C(=O)OCC)C)cc1
• Title of publication: The crystal structure of 13-ethoxycarbonyl-9-methyl-4-chlor-11-thioxo-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene, C14H15ClN2O3S
• Authors of publication: Cui, Chuansheng; Zhang, Haichao; Gu, Xiaoyu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 235
• Journal issue: 1
• Pages of publication: 43 - 44
• a: 17.0104 ± 0.0015 Å
• b: 8.6786 ± 0.0007 Å
• c: 20.4283 ± 0.0018 Å
• α: 90°
• β: 93.977 ± 0.001°
• γ: 90°
• Cell volume: 3008.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No