Information card for entry 1555137

Structure parameters

• Formula: C26 H22 Cl N O3 S
• Calculated formula: C26 H22 Cl N O3 S
• SMILES: c12Sc3c(c(C(=O)OC)c4c(c3c3ccc(cc3)Cl)C(=O)CC(C4)(C)C)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: 5.9034 ± 0.0005 Å
• b: 21.165 ± 0.002 Å
• c: 21.6677 ± 0.0019 Å
• α: 90°
• β: 91.308 ± 0.003°
• γ: 90°
• Cell volume: 2706.6 ± 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: 0.1789
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2261
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No