Information card for entry 7220904

Structure parameters

• Formula: C17 H11 N O S
• Calculated formula: C17 H11 N O S
• SMILES: O=C1c2ccccc2C2C(Sc3c(N=2)cccc3)=C1C
• Title of publication: Benzo[α]phenoxazines and Benzo[α]phenothiazine from Vitamin K3: Synthesis, Molecular structures, DFT studies and Cytotoxic activity
• Authors of publication: Chadar, Dattatray; Rao, Soniya S.; Khan, Ayesha; Gejji, Shridhar P.; Bhat, Kiesar; Weyhermueller, Thomas; Salunke-Gawali, Sunita Arun
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 15.172 ± 0.003 Å
• b: 3.8385 ± 0.0008 Å
• c: 22.105 ± 0.004 Å
• α: 90°
• β: 107.902 ± 0.009°
• γ: 90°
• Cell volume: 1225 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0898
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1519
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No