Information card for entry 4032505

Structure parameters

• Formula: C28 H25 N O4
• Calculated formula: C28 H25 N O4
• SMILES: O1C(=C([C@@H]2OC[C@H](N2C(=O)C1(C)C)c1ccccc1)C(=O)c1ccccc1)c1ccccc1
• Title of publication: Chemo-, Regio-, and Stereoselective Synthesis of Polysusbtituted Oxazolo[3,2-d][1,4]oxazepin-5(3H)ones via a Domino oxa-Michael/aza-Michael/Williamson Cycloetherification Sequence.
• Authors of publication: El Bouakher, Abderrahman; Tasserie, Jordan; Le Goff, Ronan; Lhoste, Jérôme; Martel, Arnaud; Comesse, Sébastien
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 11
• Pages of publication: 5798 - 5809
• a: 6.1641 ± 0.0003 Å
• b: 17.7996 ± 0.0009 Å
• c: 21.8234 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2394.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0994
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No