Information card for entry 4022318

Structure parameters

• Formula: C21 H29 N O4 S
• Calculated formula: C21 H29 N O4 S
• SMILES: S1c2c(cccc2)[C@]2(O)O[C@@]3(C(=O)N2C2CCCCC2)[C@H]1CCCC3.OC.S1c2c(cccc2)[C@@]2(O)O[C@]3(C(=O)N2C2CCCCC2)[C@@H]1CCCC3.OC
• Title of publication: 1,4-Thiazepines, 1,4-Benzothiazepin-5-ones, and 1,4-Benzothioxepin Orthoamides via Multicomponent Reactions of Isocyanides
• Authors of publication: Stefano Marcaccini; Daniel Miguel; Tomás Torroba; María García-Valverde
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 3315 - 3318
• a: 10.4558 ± 0.0016 Å
• b: 18.361 ± 0.003 Å
• c: 10.7947 ± 0.0017 Å
• α: 90°
• β: 98.457 ± 0.003°
• γ: 90°
• Cell volume: 2049.8 ± 0.6 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.038
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No