Information card for entry 1517799

Structure parameters

• Formula: C31 H26 N4 O5
• Calculated formula: C31 H26 N4 O5
• SMILES: O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2ncccc2c2cccnc12)C)c1c(OC)cccc1OC)C.N#CC
• 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: 17.478 ± 0.002 Å
• b: 15.8115 ± 0.0019 Å
• c: 9.5216 ± 0.0012 Å
• α: 90°
• β: 100.376 ± 0.003°
• γ: 90°
• Cell volume: 2588.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No