Information card for entry 1555146

Structure parameters

• Formula: C35 H22 Cl2 N2 O3 S2
• Calculated formula: C35 H22 Cl2 N2 O3 S2
• SMILES: c12Sc3c(c4C(=O)N5c6c(cccc6)S[C@H]([C@@H]5c5ccc(cc5)Cl)c4c(c3c3ccc(cc3)Cl)C(=O)OC)Nc2cccc1.c12Sc3c(c4C(=O)N5c6c(cccc6)S[C@@H]([C@H]5c5ccc(cc5)Cl)c4c(c3c3ccc(cc3)Cl)C(=O)OC)Nc2cccc1
• Title of publication: Efficient synthesis of novel cyclic fused-phenothiazines via domino cyclization of 2-(benzo[b][1,4]thiazin-3-ylidene)acetate, aromatic aldehydes and cyclic 1,3-diketones
• Authors of publication: Sun, Jing; Sun, Quan-Shun; Yan, Chao-Guo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 20
• Pages of publication: 3555
• a: 18.289 ± 0.001 Å
• b: 13.2118 ± 0.0008 Å
• c: 24.2095 ± 0.0013 Å
• α: 90°
• β: 91.165 ± 0.0019°
• γ: 90°
• Cell volume: 5848.5 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1565
• Residual factor for significantly intense reflections: 0.0735
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No