Information card for entry 1558802

Structure parameters

• Formula: C17 H16 N2 O4
• Calculated formula: C17 H16 N2 O4
• SMILES: CCOC(=O)[C@@]12Oc3ccccc3N[C@@H]1Oc1ccccc1N2
• Title of publication: Ethyl 11a,12-Dihydrobenzo[b]benzo[5,6][1,4]oxazino[2,3-e][1,4]oxazine-5a(6H)-carboxylate
• Authors of publication: Konstantinova, Lidia S.; Tolmachev, Mikhail A.; Popov, Vadim V.; Rakitin, Oleg A.
• Journal of publication: Molbank
• Year of publication: 2020
• Journal volume: 2020
• Journal issue: 3
• Pages of publication: M1149
• a: 5.5972 ± 0.0002 Å
• b: 15.0183 ± 0.0006 Å
• c: 16.7717 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1409.84 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No