Information card for entry 7110188

Structure parameters

• Chemical name: rac-(7aS,12R)-12-(3-Nitro-phenyl)-8,9,10,11-tetrahydro-7aH,12H-7-oxa-11a-aza-benzo[a]anthracene
• Formula: C22 H20 N2 O3
• Calculated formula: C22 H20 N2 O3
• SMILES: O1c2c(c3c(cc2)cccc3)[C@H](N2[C@@H]1CCCC2)c1cccc(c1)N(=O)=O.O1c2c(c3c(cc2)cccc3)[C@@H](N2[C@H]1CCCC2)c1cccc(c1)N(=O)=O
• Title of publication: Diastereoselective alpha-C-H functionalization of aliphatic N-heterocycles: an efficient route to ring fused oxazines
• Authors of publication: Sujit Mahato; Surajit Haldar; Chandan K. Jana
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 332
• a: 8.8679 ± 0.0018 Å
• b: 15.764 ± 0.003 Å
• c: 13.088 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1829.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0825
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No