Information card for entry 4120808

Structure parameters

• Formula: C61 H56 N6 O4
• Calculated formula: C61 H56 N6 O4
• SMILES: n1ccc(cc1)N1C(CCC1(C(=O)N[C@H](C)c1cccc2ccccc12)C(=O)N[C@H](C)c1cccc2ccccc12)(C(=O)N[C@H](C)c1cccc2ccccc12)C(=O)N[C@H](C)c1cccc2ccccc12
• Title of publication: A Cyclochiral Conformational Motif Constructed Using a Robust Hydrogen-Bonding Network
• Authors of publication: Kenji Mishiro; Takumi Furuta; Takahiro Sasamori; Kazuhiro Hayashi; Norihiro Tokitoh; Shiroh Futaki; Takeo Kawabata
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13644 - 13647
• a: 9.0103 ± 0.0002 Å
• b: 14.1379 ± 0.0002 Å
• c: 39.4878 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5030.22 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1307
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No