Information card for entry 1517800

Structure parameters

• Formula: C30 H24 N2 O5
• Calculated formula: C30 H24 N2 O5
• SMILES: O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@@]1(C)c1c2c2ccccc2c2ncccc12)c1c(OC)cccc1OC)C
• Title of publication: The CH-π Interactions of Methyl Ethers as a Model for Carbohydrate-N-Heteroarene Interactions.
• Authors of publication: Li, Ping; Parker, Trent M.; Hwang, Jungwun; Deng, Fengyuan; Smith, Mark D.; Pellechia, Perry J.; Sherrill, C. David; Shimizu, Ken D.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5064 - 5067
• a: 14.233 ± 0.002 Å
• b: 16.18 ± 0.003 Å
• c: 9.9786 ± 0.0017 Å
• α: 90°
• β: 90.08 ± 0.003°
• γ: 90°
• Cell volume: 2298 ± 0.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No