Information card for entry 7156096

Structure parameters

• Formula: C31 H48 N4 O7
• Calculated formula: C31 H47.5 N4 O7
• SMILES: COC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)CC1(CCCC1)CNC(=O)OC(C)(C)C
• Title of publication: Understanding the conformational analysis of gababutin based hybrid peptides.
• Authors of publication: Konda, Maruthi; Jadhav, Rohit G.; Maiti, Sayan; Mobin, Shaikh M.; Kauffmann, Brice; Das, Apurba K.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 1728 - 1735
• a: 12.0777 ± 0.0004 Å
• b: 21.0362 ± 0.0006 Å
• c: 14.3712 ± 0.0005 Å
• α: 90°
• β: 107.602 ± 0.003°
• γ: 90°
• Cell volume: 3480.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1003
• Residual factor for significantly intense reflections: 0.0828
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No