Information card for entry 1555143

Structure parameters

• Formula: C20 H15 N O5 S
• Calculated formula: C20 H15 N O5 S
• SMILES: c12ccccc1SCC1=C(C(=O)OC)[C@@]3([C@@](c4c(C3=O)cccc4)(N21)O)O.c12ccccc1SCC1=C(C(=O)OC)[C@]3([C@](c4c(C3=O)cccc4)(N21)O)O
• 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: 8.2024 ± 0.0004 Å
• b: 10.5566 ± 0.0005 Å
• c: 11.0975 ± 0.0005 Å
• α: 68.8504 ± 0.0013°
• β: 79.7504 ± 0.0014°
• γ: 71.2427 ± 0.0014°
• Cell volume: 846.51 ± 0.07 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: 0.043
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No