Information card for entry 4025581

Structure parameters

• Formula: C14 H13 N3 O3
• Calculated formula: C14 H13 N3 O3
• SMILES: [C@@]123c4cc5c(cc4CCN3N=N[C@H]1CCC2=O)OCO5.[C@]123c4cc5c(cc4CCN3N=N[C@@H]1CCC2=O)OCO5
• Title of publication: One-Pot Synthesis of Aminoenone via Direct Reaction of the Chloroalkyl Enone with NaN3: Rapid Access to Polycyclic Alkaloids
• Authors of publication: Yu-Ming Zhao; Peiming Gu; Yong-Qiang Tu; Hai-Jun Zhang; Qing-Wei Zhang; Chun-An Fan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5289 - 5295
• a: 13.632 ± 0.002 Å
• b: 6.6388 ± 0.001 Å
• c: 14.072 ± 0.002 Å
• α: 90°
• β: 95.006 ± 0.008°
• γ: 90°
• Cell volume: 1268.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0538
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1405
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 0.665
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No