Information card for entry 1505370

Structure parameters

• Formula: C32 H33 N5 O8
• Calculated formula: C32 H33 N5 O8
• SMILES: CCOC(=O)[C@]12N3Cc4c(CN1C(=O)N1[C@@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(OC)ccc2OC)cccc4C#C.CC#N.CCOC(=O)[C@@]12N3Cc4c(CN1C(=O)N1[C@]2(C(=O)OCC)N(C3=O)Cc2c(C1)c(OC)ccc2OC)cccc4C#C.CC#N
• 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: 12.683 ± 0.005 Å
• b: 21.153 ± 0.008 Å
• c: 12.275 ± 0.005 Å
• α: 90°
• β: 105.316 ± 0.007°
• γ: 90°
• Cell volume: 3176 ± 2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.152
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.2026
• Weighted residual factors for all reflections included in the refinement: 0.2328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No