Information card for entry 1518651

Structure parameters

• Formula: C31 H27 N3 O2
• Calculated formula: C31 H27 N3 O2
• SMILES: N(C(=O)[C@@H]1N([C@@H](C)c2ccccc2)C(=O)c2ccccc2N=C1c1ccccc1)Cc1ccccc1
• Title of publication: Reversal of Diastereoselectivity in the Synthesis of Peptidomimetic 3-Carboxamide-1,4-benzodiazepin-5-ones.
• Authors of publication: Pertejo, Pablo; Corres, Nazaret; Torroba, Tomás; García-Valverde, María
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 3
• Pages of publication: 612 - 615
• a: 7.6192 ± 0.0007 Å
• b: 12.0803 ± 0.0011 Å
• c: 14.0233 ± 0.0012 Å
• α: 90°
• β: 102.158 ± 0.001°
• γ: 90°
• Cell volume: 1261.8 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No