Information card for entry 1555138

Structure parameters

• Formula: C24 H18 Cl N O3 S
• Calculated formula: C24 H18 Cl N O3 S
• SMILES: c12ccccc1Sc1c(c(C(=O)OC)c3CCCC(=O)c3c1c1ccc(cc1)Cl)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: 9.3704 ± 0.0005 Å
• b: 10.2251 ± 0.0006 Å
• c: 11.2595 ± 0.0006 Å
• α: 76.2532 ± 0.0018°
• β: 78.5679 ± 0.0016°
• γ: 75.2513 ± 0.0017°
• Cell volume: 1002.43 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No