Information card for entry 7229044

Structure parameters

• Formula: C32 H22 Br N O3 S
• Calculated formula: C32 H22 Br N O3 S
• SMILES: Brc1ccc2c(c1)c1c(C(=O)c3ccc(cc3)OC)n3c4c(cccc4)sc3c1C(c1ccc(C)cc1)O2
• Title of publication: Diastereoselective synthesis of benzo[d]chromeno[3′,4′:3,4]pyrrolo[2,1-b]thiazoles via cycloaddition reaction of benzothiazolium salts with 3-nitrochromenes
• Authors of publication: Jiang, Wang; Sun, Jing; Yan, Chao-Guo
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 67
• Pages of publication: 42387
• a: 12.9498 ± 0.0008 Å
• b: 13.3015 ± 0.0009 Å
• c: 15.8317 ± 0.001 Å
• α: 90°
• β: 106.084 ± 0.002°
• γ: 90°
• Cell volume: 2620.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1091
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No