Information card for entry 1516692

Structure parameters

• Formula: C42 H31 N O3
• Calculated formula: C42 H31 N O3
• SMILES: O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1)C(C)C)c1ccccc1
• Title of publication: Experimental Study of the Cooperativity of CH-π Interactions.
• Authors of publication: Zhao, Chen; Li, Ping; Smith, Mark D.; Pellechia, Perry J.; Shimizu, Ken D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 13
• Pages of publication: 3520 - 3523
• a: 10.1567 ± 0.0017 Å
• b: 12.264 ± 0.002 Å
• c: 13.09 ± 0.002 Å
• α: 76.602 ± 0.004°
• β: 73.82 ± 0.004°
• γ: 74.329 ± 0.004°
• Cell volume: 1486 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0653
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No