Information card for entry 7157822

Structure parameters

• Formula: C27 H25 N O5 S
• Calculated formula: C27 H25 N O5 S
• SMILES: C12=C(C(=O)C[C@@H]1CON([C@H]2c1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)C)c1ccccc1.C12=C(C(=O)C[C@H]1CON([C@@H]2c1ccc(cc1)OC)S(=O)(=O)c1ccc(cc1)C)c1ccccc1
• Title of publication: Facile access to [1,2]-oxazine derivatives via annulations of aminoxy-tethered 1,7-enynes.
• Authors of publication: Chada, Raji Reddy; Kajare, Roshan Chandrakant; Bhandari, Mayur C.; Mohammed, Siddique Z.; Khatravath, Mahender; Warudikar, Kamalkishor; Punna, Nagender
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 809 - 821
• a: 18.0027 ± 0.0003 Å
• b: 17.5394 ± 0.0003 Å
• c: 7.634 ± 0.0001 Å
• α: 90°
• β: 91.611 ± 0.0008°
• γ: 90°
• Cell volume: 2409.53 ± 0.07 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0945
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No