Information card for entry 7229042

Structure parameters

• Formula: C31 H23 Br N2 O4 S
• Calculated formula: C31 H23 Br N2 O4 S
• SMILES: Brc1ccc2c(c1)[C@@H]1[C@H](C(=O)c3ccccc3)N3[C@H]([C@@]1([C@@H](c1ccc(C)cc1)O2)N(=O)=O)Sc1c3cccc1.Brc1ccc2c(c1)[C@H]1[C@@H](C(=O)c3ccccc3)N3[C@@H]([C@]1([C@H](c1ccc(C)cc1)O2)N(=O)=O)Sc1c3cccc1
• 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: 11.303 ± 0.002 Å
• b: 12.821 ± 0.002 Å
• c: 20.763 ± 0.003 Å
• α: 90°
• β: 116.403 ± 0.007°
• γ: 90°
• Cell volume: 2695 ± 0.8 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: 0.0744
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No