Information card for entry 2206544

Structure parameters

• Chemical name: Ent-3β-hydroxy-8(17),13(14)-labdadiene-16,15-olide 14-deoxyandrographolide
• Formula: C20 H30 O4
• Calculated formula: C20 H30 O4
• SMILES: C1C[C@H]([C@@]([C@H]2CCC(=C)[C@H]([C@]12C)CCC1=CCOC1=O)(C)CO)O
• Title of publication: Redetermination of 14-deoxyandrographolide
• Authors of publication: Bhattacharyya, Kinkini; Kar, Tanusree; Bocelli, Gabriele; Cantoni, Andrea; Pramanick, Swapan; Banerjee, Sukdeb; Mukhopadhyay, Sibabrata
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2743 - o2745
• a: 6.744 ± 0.002 Å
• b: 6.988 ± 0.002 Å
• c: 19.377 ± 0.003 Å
• α: 90°
• β: 93.19 ± 0.03°
• γ: 90°
• Cell volume: 911.8 ± 0.4 ų
• Cell temperature: 296 ± 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: 0.0513
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.1076
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes