Information card for entry 4036587

Structure parameters

• Formula: C13 H21 N O3
• Calculated formula: C13 H21 N O3
• SMILES: O=C1[C@H]2N(C[C@H]([C@H]2CC1)C)C(=O)OC(C)(C)C
• Title of publication: Synthesis of a Model Tetracyclic Core Structure of Calyciphylline B-Type Alkaloids.
• Authors of publication: Chattopadhyay, Amit Kumar; Menz, Helge; Ly, Vu Linh; Dorich, Stéphane; Hanessian, Stephen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 5
• Pages of publication: 2182 - 2188
• a: 6.4322 ± 0.0004 Å
• b: 9.2132 ± 0.0005 Å
• c: 11.2253 ± 0.0006 Å
• α: 90°
• β: 96.4282 ± 0.0018°
• γ: 90°
• Cell volume: 661.04 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No