Information card for entry 1502362

Structure parameters

• Formula: C43 H32 N2 O5
• Calculated formula: C43 H32 N2 O5
• SMILES: C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1OC)OC)c1ccccc1.C(#N)C.C1(=O)[C@]2([C@@H]3C(=O)N(C(=O)[C@@H]3[C@@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1OC)OC)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: 9.9283 ± 0.0005 Å
• b: 29.9924 ± 0.0015 Å
• c: 11.1441 ± 0.0006 Å
• α: 90°
• β: 107.54 ± 0.001°
• γ: 90°
• Cell volume: 3164.1 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0991
• Weighted residual factors for all reflections included in the refinement: 0.1056
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No