Information card for entry 4035966

Structure parameters

• Formula: C27 H27 N3 O6 S
• Calculated formula: C27 H27 N3 O6 S
• SMILES: S(=O)(=O)(N1C[C@H](N2[C@H](Nc3c(C2=O)cc(OC)cc3)c2ccccc12)CC(=O)OC)c1ccc(C)cc1.S(=O)(=O)(N1C[C@@H](N2[C@@H](Nc3c(C2=O)cc(OC)cc3)c2ccccc12)CC(=O)OC)c1ccc(C)cc1
• 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: 18.795 ± 0.004 Å
• b: 6.7049 ± 0.0008 Å
• c: 43.048 ± 0.008 Å
• α: 90°
• β: 101.359 ± 0.018°
• γ: 90°
• Cell volume: 5318.6 ± 1.7 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.2989
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.1348
• Weighted residual factors for all reflections included in the refinement: 0.1971
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No