Information card for entry 4038445

Structure parameters

• Formula: C21 H15 Cl2 N O2
• Calculated formula: C21 H15 Cl2 N O2
• SMILES: Clc1cc2N[C@H](c3ccc(Cl)cc3)[C@H](Oc2cc1)C(=O)c1ccccc1.Clc1cc2N[C@@H](c3ccc(Cl)cc3)[C@@H](Oc2cc1)C(=O)c1ccccc1
• Title of publication: One-pot, multicomponent, diastereoselective, green synthesis of 3,4-dihydro-2H-benzo[b][1,4]oxazine analogues.
• Authors of publication: Kushwaha, Narva Deshwar; Kushwaha, Babita; Karpoormath, Rajshekhar V.; Mahlalela, Mavela Cleopus; Shinde, Suraj Raosaheb
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.4411 ± 0.0002 Å
• b: 15.0003 ± 0.0003 Å
• c: 11.6037 ± 0.0002 Å
• α: 90°
• β: 111.566 ± 0.001°
• γ: 90°
• Cell volume: 1690.14 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No