Information card for entry 7229040

Structure parameters

• Formula: C32 H25 Br N2 O4 S
• Calculated formula: C32 H25 Br N2 O4 S
• SMILES: Brc1cc2[C@H]3[C@@H](C(=O)c4ccc(C)cc4)N4c5c(cccc5)S[C@@H]4[C@]3([C@H](c3ccc(C)cc3)Oc2cc1)N(=O)=O.Brc1cc2[C@@H]3[C@H](C(=O)c4ccc(C)cc4)N4c5c(cccc5)S[C@H]4[C@@]3([C@@H](c3ccc(C)cc3)Oc2cc1)N(=O)=O
• 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: 11.643 ± 0.002 Å
• b: 13.163 ± 0.003 Å
• c: 20.446 ± 0.004 Å
• α: 90°
• β: 118.101 ± 0.01°
• γ: 90°
• Cell volume: 2764.1 ± 1 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: 0.0537
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No