Information card for entry 1543825

Structure parameters

• Formula: C19 H22 N2 O2
• Calculated formula: C19 H22 N2 O2
• SMILES: [nH]1c2c(c3c1cccc3)CCN1[C@@]32C=C(C(=O)C)C[C@H](C3)C1.O.[nH]1c2c(c3c1cccc3)CCN1[C@]32C=C(C(=O)C)C[C@@H](C3)C1.O
• Title of publication: Bioinspired Collective Syntheses of Iboga-Type Indole Alkaloids.
• Authors of publication: Zhao, Gaoyuan; Xie, Xingang; Sun, Haiyu; Yuan, Ziyun; Zhong, Zhuliang; Tang, Shouchu; She, Xuegong
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 2447 - 2450
• a: 7.1942 ± 0.0016 Å
• b: 10.7514 ± 0.0012 Å
• c: 13.461 ± 0.004 Å
• α: 106.944 ± 0.016°
• β: 95.85 ± 0.02°
• γ: 98.867 ± 0.013°
• Cell volume: 972.1 ± 0.4 ų
• Cell temperature: 294.06 ± 0.1 K
• Ambient diffraction temperature: 294.06 ± 0.1 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: 0.1707
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2898
• Weighted residual factors for all reflections included in the refinement: 0.3492
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No