Information card for entry 1546201

Structure parameters

• Formula: C21 H32 N2 O
• Calculated formula: C21 H32 N2 O
• SMILES: O[C@]1([C@@]2([C@@H](CC[C@H]1C)C(C)(CCC2)C)C)CCc1c([nH]cc1)C#N
• Title of publication: Vitepyrroloids A-D, 2-Cyanopyrrole-Containing Labdane Diterpenoid Alkaloids from the Leaves of Vitex trifolia.
• Authors of publication: Luo, Pan; Xia, Wenjuan; Morris-Natschke, Susan L; Lee, Kuo-Hsiung; Zhao, Yu; Gu, Qiong; Xu, Jun
• Journal of publication: Journal of natural products
• Year of publication: 2017
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 1679 - 1683
• a: 7.45094 ± 0.00006 Å
• b: 9.21543 ± 0.00008 Å
• c: 26.7264 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1835.13 ± 0.03 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No