Information card for entry 1555147

Structure parameters

• Formula: C32 H28 N2 O4 S2
• Calculated formula: C32 H28 N2 O4 S2
• SMILES: c12ccccc1SC/C(=C(C(=O)OCC)\c1c(c3CSc4c(cccc4)n3c1c1ccccc1)C(=O)OCC)N2
• 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: 7.6623 ± 0.0005 Å
• b: 10.2269 ± 0.0007 Å
• c: 19.008 ± 0.0013 Å
• α: 102.84 ± 0.002°
• β: 91.559 ± 0.002°
• γ: 103.009 ± 0.002°
• Cell volume: 1410.29 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.178
• Weighted residual factors for all reflections included in the refinement: 0.1879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No