Information card for entry 1502361

Structure parameters

• Formula: C44 H34.5 N1.5 O4
• Calculated formula: C44 H34.5 N1.5 O4
• SMILES: C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1ccccc1OCCCC)c1ccccc1.C(#N)C
• Title of publication: A molecular balance for measuring aliphatic CH-π interactions.
• Authors of publication: Carroll, William R.; Zhao, Chen; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 16
• Pages of publication: 4320 - 4323
• a: 34.5471 ± 0.0019 Å
• b: 10.8695 ± 0.0006 Å
• c: 20.1542 ± 0.0011 Å
• α: 90°
• β: 117.093 ± 0.001°
• γ: 90°
• Cell volume: 6737.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No