Information card for entry 7229038

Structure parameters

• Formula: C32 H22 Cl N O3 S
• Calculated formula: C32 H22 Cl N O3 S
• SMILES: c1cc(ccc1C(=O)c1c2c3c(ccc(c3)Cl)OC(c2c2n1c1c(cccc1)s2)c1ccc(C)cc1)OC
• 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: 12.9531 ± 0.0011 Å
• b: 13.3809 ± 0.0011 Å
• c: 15.639 ± 0.0014 Å
• α: 90°
• β: 106.449 ± 0.003°
• γ: 90°
• Cell volume: 2599.7 ± 0.4 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: 0.1577
• Residual factor for significantly intense reflections: 0.0923
• Weighted residual factors for significantly intense reflections: 0.2705
• Weighted residual factors for all reflections included in the refinement: 0.3078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No