Information card for entry 1508495

Structure parameters

• Formula: C15 H13 Cl N2 O S
• Calculated formula: C15 H13 Cl N2 O S
• SMILES: N1C(=O)CN=C(c2c(Cl)cccc2)c2cc(CC)sc12
• Title of publication: Temperature-Dependent Ordering of the Methyl Group in the Crystal Structure of 5-(2-Chlorophenyl)-7-ethyl-1H-thieno [2,3-E][1,4]diazepin-2(3H)-one
• Authors of publication: Dutkiewicz, Grzegorz; Kubicki, Maciej; Dayananda, Alaloor S.; Yathirajan, Hemmige S.; Ramesha, Andagar R.
• Journal of publication: Crystals
• Year of publication: 2012
• Journal volume: 2
• Journal issue: 3
• Pages of publication: 1347 - 1356
• a: 15.1766 ± 0.0019 Å
• b: 11.2809 ± 0.0014 Å
• c: 8.9334 ± 0.0014 Å
• α: 90°
• β: 98.726 ± 0.013°
• γ: 90°
• Cell volume: 1511.7 ± 0.4 ų
• Cell temperature: 380 ± 1 K
• Ambient diffraction temperature: 380 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1157
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No