Information card for entry 1504332

Structure parameters

• Formula: C25 H21 N O5
• Calculated formula: C25 H21 N O5
• SMILES: O=c1oc2ccccc2c2O[C@@]3(Nc4c([C@H](c12)C3(C)C)cc(OC)cc4)c1occc1.O=c1oc2ccccc2c2O[C@]3(Nc4c([C@@H](c12)C3(C)C)cc(OC)cc4)c1occc1
• Title of publication: Syntheses of Oxazabicycle Library via One-Pot Tandem Reactions
• Authors of publication: Lai, Jiun-Ting; Shieh, Pei-Shan; Huang, Wei-Hao; Yang, Ding-Yah
• Journal of publication: Journal of Combinatorial Chemistry
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 381
• a: 7.2833 ± 0.0011 Å
• b: 18.243 ± 0.003 Å
• c: 15.361 ± 0.002 Å
• α: 90°
• β: 100.865 ± 0.003°
• γ: 90°
• Cell volume: 2004.4 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.413
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No