Information card for entry 1520369

Structure parameters

• Formula: C27 H29 N3 O3
• Calculated formula: C27 H29 N3 O3
• SMILES: N1[C@@]23OC(=O)CC(C3=C(C(=O)[C@H]([C@@]2(N(C=1Nc1ccccc1)c1ccccc1)C)C)C)(C)C.N1[C@]23OC(=O)CC(C3=C(C(=O)[C@@H]([C@]2(N(C=1Nc1ccccc1)c1ccccc1)C)C)C)(C)C
• Title of publication: C27H29N3O3
• Authors of publication: Stephenson, Richard A.; Murphy, P. J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 679
• a: 12.0632 ± 0.0015 Å
• b: 17.471 ± 0.002 Å
• c: 11.7628 ± 0.0011 Å
• α: 90°
• β: 105.363 ± 0.007°
• γ: 90°
• Cell volume: 2390.5 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1906
• Residual factor for significantly intense reflections: 0.1086
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No