Information card for entry 1512032

Structure parameters

• Formula: C17 H18 N4 O3
• Calculated formula: C17 H18 N4 O3
• SMILES: O1CC[C@@]23c4c(N([C@@]12[C@H](N=N#N)CC=C3)C(=O)OCC)cccc4.O1CC[C@]23c4c(N([C@]12[C@@H](N=N#N)CC=C3)C(=O)OCC)cccc4
• Title of publication: An approach to the skeleton of aspidophylline a.
• Authors of publication: Li, Qi; Li, Guang; Ma, Shaobo; Feng, Pengju; Shi, Yian
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 11
• Pages of publication: 2601 - 2603
• a: 6.8452 ± 0.0014 Å
• b: 8.3203 ± 0.0017 Å
• c: 14.503 ± 0.003 Å
• α: 95.38 ± 0.03°
• β: 96.01 ± 0.03°
• γ: 107.25 ± 0.03°
• Cell volume: 777.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No