Information card for entry 4029654

Structure parameters

• Formula: C27 H36 N4 O2 S
• Calculated formula: C27 H36 N4 O2 S
• SMILES: S1CC(=O)N(C(c2c1n(nc2C)c1ccccc1)C(=O)NC1CCCCCC1)C1CCCCC1
• 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: 9.935 ± 0.009 Å
• b: 10.275 ± 0.009 Å
• c: 13.397 ± 0.012 Å
• α: 101.548 ± 0.016°
• β: 93.919 ± 0.018°
• γ: 92.219 ± 0.017°
• Cell volume: 1335 ± 2 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: 0.2527
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.2173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No