Information card for entry 7222099

Structure parameters

• Formula: C28 H19 Br N2 O4 S2
• Calculated formula: C28 H19 Br N2 O4 S2
• SMILES: C1(=O)[C@@]23[C@@](C(=O)N1CC=C)(C1(c4ccccc4C2c2ccccc12)Br)SC1=C(C(=O)N(C1=O)CC=C)S3.C1(=O)[C@]23[C@](C(=O)N1CC=C)(C1(c4ccccc4C2c2ccccc12)Br)SC1=C(C(=O)N(C1=O)CC=C)S3
• Title of publication: A single-crystal-to-single-crystal Diels‒Alder reaction with mixed topochemical and topotactic behaviour
• Authors of publication: Khorasani, S.; Botes, D. S.; Fernandes, M. A.; Levendis, D. C.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 46
• Pages of publication: 8933
• a: 12.6357 ± 0.001 Å
• b: 14.2062 ± 0.0011 Å
• c: 14.7531 ± 0.0012 Å
• α: 90°
• β: 110.689 ± 0.004°
• γ: 90°
• Cell volume: 2477.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1502
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No