Information card for entry 1508493

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: 15.6941 ± 0.0006 Å
• b: 10.7909 ± 0.0004 Å
• c: 8.6586 ± 0.0003 Å
• α: 90°
• β: 102.184 ± 0.004°
• γ: 90°
• Cell volume: 1433.33 ± 0.09 ų
• Cell temperature: 125 ± 1 K
• Ambient diffraction temperature: 125 ± 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: 0.0428
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No