Information card for entry 4021614

Structure parameters

• Formula: C28 H27 N3 O3 S2
• Calculated formula: C28 H27 N3 O3 S2
• SMILES: S1c2n(c3ccccc3c2C(N(C(=O)C1)c1cccc(SC)c1)C(=O)NCc1ccccc1OC)C
• Title of publication: One-Step Assembly of Carbamoyl-Substituted Heteroannelated [1,4]Thiazepines
• Authors of publication: Alexey P. Ilyn; Marina V. Loseva; Vladimir Y. Vvedensky; Elena B. Putsykina; Sergey E. Tkachenko; Dmitri V. Kravchenko; Alexandr V. Khvat; Mikhail Y. Krasavin; Alexandre V. Ivachtchenko
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2811 - 2819
• a: 10.96 ± 0.002 Å
• b: 11.071 ± 0.0019 Å
• c: 11.696 ± 0.002 Å
• α: 78.064 ± 0.006°
• β: 67.686 ± 0.005°
• γ: 72.148 ± 0.006°
• Cell volume: 1243.1 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1284
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No