Information card for entry 4029655

Structure parameters

• Formula: C27 H25 N3 O3 S
• Calculated formula: C27 H25 N3 O3 S
• SMILES: S1c2c3ccccc3n(C)c2C(N(C(=O)C1)c1ccc(OC)cc1)C(=O)NCc1ccccc1
• Title of publication: One-step assembly of carbamoyl-substituted heteroannelated [1,4]thiazepines.
• Authors of publication: Ilyn, Alexey P.; Loseva, Marina V.; Vvedensky, Vladimir Y.; Putsykina, Elena B.; Tkachenko, Sergey E.; Kravchenko, Dmitri V.; Khvat, Alexandr V.; Krasavin, Mikhail Y.; Ivachtchenko, Alexandre V.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2006
• Journal volume: 71
• Journal issue: 7
• Pages of publication: 2811 - 2819
• a: 14.027 ± 0.006 Å
• b: 14.923 ± 0.005 Å
• c: 22.626 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4736 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1842
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No