Information card for entry 1505220

Structure parameters

• Formula: C9 H14 O6
• Calculated formula: C9 H14 O6
• SMILES: OC[C@@]1(O)[C@@H](O)[C@@H](O)[C@@H]2CC(=O)OC[C@H]12
• Title of publication: Iridoids from Crescentia alata.
• Authors of publication: Valladares, María Guadalupe; Rios, María Yolanda
• Journal of publication: Journal of natural products
• Year of publication: 2007
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 100 - 102
• a: 8.7505 ± 0.0009 Å
• b: 5.1734 ± 0.0005 Å
• c: 10.6057 ± 0.0011 Å
• α: 90°
• β: 98.682 ± 0.001°
• γ: 90°
• Cell volume: 474.62 ± 0.08 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No