Information card for entry 2215754

Structure parameters

• Common name: glaucocalyxin A
• Chemical name: 7α,14β-dihydroxy-ent-kaur-16-ene-3,5-dione
• Formula: C20 H28 O4
• Calculated formula: C20 H28 O4
• SMILES: O=C1CC[C@@]2([C@@H](C1(C)C)C[C@@H](O)[C@]13[C@H]2CC[C@H]([C@H]1O)C(C3=O)=C)C
• Title of publication: A diterpenoid from <i>Isodon japonica</i> var. glaucocalyx
• Authors of publication: Ma, Xing-Ke; He, Zhi-An; Bai, Su-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4203 - o4203
• a: 6.6349 ± 0.0019 Å
• b: 10.659 ± 0.004 Å
• c: 24.586 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1738.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0531
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes