Information card for entry 2010502

Structure parameters

• Common name: 6-oxonimonol
• Chemical name: 6-oxonimonol
• Formula: C28 H34 O5
• Calculated formula: C28 H34 O5
• SMILES: O=C1C=C[C@]2([C@H](C1(C)C)C(=O)[C@@H](OC(=O)C)[C@@]1([C@@H]2CC[C@@]2(C1=CC[C@H]2c1cocc1)C)C)C
• Title of publication: Nimonol and 6-oxonimonol
• Authors of publication: Kabaleeswaran, V.; Malathi, R.; Rajan, S.S.; Suresh, G.; Narashiman, N.S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 1
• Pages of publication: 82 - 84
• a: 10.805 ± 0.001 Å
• b: 12.71 ± 0.002 Å
• c: 17.538 ± 0.002 Å
• α: 90 ± 0.01°
• β: 90 ± 0.01°
• γ: 90 ± 0.01°
• Cell volume: 2408.5 ± 0.5 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: 0.0492
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No