Information card for entry 1516693

Structure parameters

• Formula: C43 H32 N2 O3
• Calculated formula: C43 H32 N2 O3
• SMILES: C1(=O)[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ccccc2c2ccccc12)c1ccccc1)c1c(cccc1)CC)c1ccccc1.C(#N)C
• 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: 10.6344 ± 0.0009 Å
• b: 13.5264 ± 0.0011 Å
• c: 22.2337 ± 0.0018 Å
• α: 90°
• β: 94.961 ± 0.002°
• γ: 90°
• Cell volume: 3186.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No