Information card for entry 4021612

Structure parameters

• Formula: C27 H40 N4 O3 S
• Calculated formula: C27 H40 N4 O3 S
• SMILES: S1c2n(C)c3ccccc3c2C(N(C(=O)C1)CCCN1CCCCC1)C(=O)NCCCOC(C)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: 12.252 ± 0.004 Å
• b: 13.211 ± 0.004 Å
• c: 17.676 ± 0.005 Å
• α: 90°
• β: 102.16 ± 0.02°
• γ: 90°
• Cell volume: 2796.9 ± 1.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1816
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0922
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No