Information card for entry 1505371

Structure parameters

• Formula: C36 H35 N5 O8
• Calculated formula: C36 H35 N5 O8
• SMILES: COc1ccc(c2c1CN1C(=O)N3[C@]4([C@]1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)c(ccc1)C#Cc1ccc(cc1)N)C(=O)OCC)OC.COc1ccc(c2c1CN1C(=O)N3[C@@]4([C@@]1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)c(ccc1)C#Cc1ccc(cc1)N)C(=O)OCC)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: 9.8983 ± 0.0011 Å
• b: 12.4761 ± 0.0013 Å
• c: 14.5525 ± 0.0016 Å
• α: 114.321 ± 0.002°
• β: 95.803 ± 0.002°
• γ: 99.911 ± 0.002°
• Cell volume: 1583.3 ± 0.3 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1584
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.726
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No