Information card for entry 7229039

Structure parameters

• Formula: C26 H20 Cl2 N2 O5 S
• Calculated formula: C26 H20 Cl2 N2 O5 S
• SMILES: c12ccccc1N1[C@@H]([C@@]3([C@H]([C@H]1C(=O)OCC)c1cc(ccc1O[C@H]3c1ccc(cc1)Cl)Cl)N(=O)=O)S2.c12ccccc1N1[C@H]([C@]3([C@@H]([C@@H]1C(=O)OCC)c1cc(ccc1O[C@@H]3c1ccc(cc1)Cl)Cl)N(=O)=O)S2
• 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: 14.6578 ± 0.0007 Å
• b: 10.9282 ± 0.0005 Å
• c: 16.4917 ± 0.0008 Å
• α: 90°
• β: 111.754 ± 0.0015°
• γ: 90°
• Cell volume: 2453.6 ± 0.2 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: 0.0576
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No