Information card for entry 1504333

Structure parameters

• Formula: C27 H26 N2 O5
• Calculated formula: C27 H26 N2 O5
• SMILES: o1c2cc(N(C)C)ccc2c2O[C@]3(Nc4ccc(OC)cc4[C@@H](c2c1=O)C3(C)C)c1occc1.o1c2cc(N(C)C)ccc2c2O[C@@]3(Nc4ccc(OC)cc4[C@H](c2c1=O)C3(C)C)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: 11.0623 ± 0.0007 Å
• b: 14.4745 ± 0.0009 Å
• c: 14.5087 ± 0.0009 Å
• α: 90°
• β: 94.796 ± 0.001°
• γ: 90°
• Cell volume: 2315 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.2156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No