Information card for entry 1505368

Structure parameters

• Formula: C36 H34 N4 O8
• Calculated formula: C36 H34 N4 O8
• SMILES: COc1c2c(c(cc1)OC)CN1C(=O)N3[C@]4([C@]1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)cccc1C#Cc1ccccc1)C(=O)OCC.COc1c2c(c(cc1)OC)CN1C(=O)N3[C@@]4([C@@]1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)cccc1C#Cc1ccccc1)C(=O)OCC
• 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: 12.8778 ± 0.001 Å
• b: 14.69 ± 0.0011 Å
• c: 17.433 ± 0.0013 Å
• α: 90°
• β: 102.971 ± 0.002°
• γ: 90°
• Cell volume: 3213.7 ± 0.4 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: 0.1442
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.168
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.842
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: mokα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No