Information card for entry 1555136

Structure parameters

• Formula: C27 H25 N O3 S
• Calculated formula: C27 H25 N O3 S
• SMILES: c12ccccc1Nc1c(c3CC(CC(=O)c3c(c1C(=O)OC)c1ccc(C)cc1)(C)C)S2
• 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: 7.8518 ± 0.0006 Å
• b: 10.3592 ± 0.0007 Å
• c: 14.2099 ± 0.0011 Å
• α: 80.043 ± 0.002°
• β: 83.223 ± 0.002°
• γ: 82.438 ± 0.002°
• Cell volume: 1123.12 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0961
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.11
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No