Information card for entry 7220906

Structure parameters

• Formula: C18 H13 N O2
• Calculated formula: C18 H13 N O2
• SMILES: O=C1c2ccccc2C2=Nc3cc(ccc3OC2=C1C)C
• 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: 7.1715 ± 0.0006 Å
• b: 21.816 ± 0.002 Å
• c: 8.961 ± 0.0009 Å
• α: 90°
• β: 112.283 ± 0.004°
• γ: 90°
• Cell volume: 1297.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.066
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1482
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No