Information card for entry 4035971

Structure parameters

• Formula: C21 H17 N3 O3
• Calculated formula: C21 H17 N3 O3
• SMILES: O(C(=O)CC1n2c(nc3c(c2=O)cccc3)c2n(C1)c1c(c2)cccc1)C
• Title of publication: One-Pot Synthesis of Diverse Collections of Benzoxazepine and Indolopyrazine Fused to Heterocyclic Systems.
• Authors of publication: Srinivasulu, Vunnam; Shehadeh, Ihsan; Khanfar, Monther A.; Malik, Omar G.; Tarazi, Hamadeh; Abu-Yousef, Imad A; Sebastian, Anusha; Baniowda, Nabil; O'Connor, Matthew John; Al-Tel, Taleb H
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 2
• Pages of publication: 934 - 948
• a: 11.3525 ± 0.0005 Å
• b: 17.2191 ± 0.0006 Å
• c: 8.8785 ± 0.0003 Å
• α: 90°
• β: 96.982 ± 0.003°
• γ: 90°
• Cell volume: 1722.7 ± 0.11 ų
• Cell temperature: 291 K
• Ambient diffraction temperature: 291 K
• Number of distinct elements: 4
• 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: 0.0599
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No