Information card for entry 1502907

Structure parameters

• Formula: C18 H21 N O4
• Calculated formula: C18 H21 N O4
• SMILES: O(c1cc2CCN3CCCC3=C3c2c(c1OC)C(O)(C3=O)C)C
• Title of publication: A facile total synthesis of hainanensine via an unusual rearrangement‒annulation cascade.
• Authors of publication: Zhang, Zhi-Wei; Li, Wei-Dong Z
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1649 - 1651
• a: 8.465 ± 0.003 Å
• b: 9.532 ± 0.003 Å
• c: 19.588 ± 0.007 Å
• α: 90°
• β: 101.51 ± 0.006°
• γ: 90°
• Cell volume: 1548.7 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.1215
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No