Information card for entry 1557787

Structure parameters

• Formula: C21 H36 O5
• Calculated formula: C21 H36 O5
• SMILES: O=C(O)[C@@]1(CCC[C@@]2([C@@H]1CC[C@@]13[C@@]2(O)CC[C@@](C1)([C@H](O)C3)C)C)C.OC
• Title of publication: Microbial Transformations of two Beyerane-type Diterpenes by Cunninghamella echinulata.
• Authors of publication: Gao, Yu-Qi; Li, Ruoxin; Wang, Weiwei; Lee, Shoei-Sheng; Gao, Jin-Ming
• Journal of publication: Journal of agricultural and food chemistry
• Year of publication: 2020
• a: 8.0964 ± 0.0009 Å
• b: 14.0282 ± 0.0013 Å
• c: 17.5127 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1989.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No