Information card for entry 1505369

Structure parameters

• Formula: C37 H36 N4 O9
• Calculated formula: C37 H36 N4 O9
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(OC)ccc2OC)cccc4C#Cc1ccc(cc1)OC.CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(OC)ccc2OC)cccc4C#Cc1ccc(cc1)OC
• Title of publication: Chiral molecular clips control orthogonal crystalline organization.
• Authors of publication: Chen, Yunfeng; She, Nengfang; Meng, Xianggao; Yin, Guodong; Wu, Anxin; Isaacs, Lyle
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 1899 - 1902
• a: 15.534 ± 0.003 Å
• b: 14.428 ± 0.003 Å
• c: 16.511 ± 0.003 Å
• α: 90°
• β: 114.274 ± 0.003°
• γ: 90°
• Cell volume: 3373.4 ± 1.1 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2097
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1788
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No