Information card for entry 1555659

Structure parameters

• Formula: C21 H22 O7
• Calculated formula: C21 H22 O7
• SMILES: O1C(=O)[C@]2([C@@H](C[C@@H]1c1cocc1)C(=CC2=O)C)[C@H]1C(=O)CC[C@]1(C(=O)OC)C
• Title of publication: Hapmnioides A-C, Rearranged Labdane-Type Diterpenoids from the Chinese Liverwort Haplomitrium mnioides.
• Authors of publication: Zhou, Jinchuan; Zhang, Jiaozhen; Li, Ruijuan; Liu, Jun; Fan, Peihong; Li, Yi; Ji, Mei; Dong, Yiwen; Yuan, Huiqing; Lou, Hongxiang
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 17
• Pages of publication: 4274 - 4276
• a: 6.9891 ± 0.0006 Å
• b: 17.3736 ± 0.0017 Å
• c: 8.347 ± 0.0008 Å
• α: 90°
• β: 105.219 ± 0.003°
• γ: 90°
• Cell volume: 978 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No