Information card for entry 7229036

Structure parameters

• Formula: C31 H19 Cl2 N O3 S
• Calculated formula: C31 H19 Cl2 N O3 S
• SMILES: c12ccccc1sc1c3c(c(C(=O)c4ccc(cc4)OC)n21)c1c(ccc(c1)Cl)OC3c1ccc(cc1)Cl
• 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: 8.7443 ± 0.001 Å
• b: 11.961 ± 0.0014 Å
• c: 13.2912 ± 0.0013 Å
• α: 79.913 ± 0.003°
• β: 70.808 ± 0.003°
• γ: 75.349 ± 0.004°
• Cell volume: 1263.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No