Information card for entry 2216941

Structure parameters

• Chemical name: 4-Hydroxy-4,6a,6b,9,9,12a,14b-heptamethylperhydropicen-3-one hemihydrate
• Formula: C29 H49 O2.5
• Calculated formula: C29 H49 O2.5
• SMILES: [C@]1(O)(C(=O)CC[C@@]2([C@H]3CC[C@@H]4[C@]5(CCCC([C@@H]5CC[C@]4([C@@]3(CC[C@@H]12)C)C)(C)C)C)C)C.O
• Title of publication: 4-Hydroxy-4,6a,6b,9,9,12a,14b-heptamethylperhydropicen-3-one hemihydrate isolated from <i>Adiantum incisum</i>
• Authors of publication: Hussain, Altaf; Siddiqui, Hamid Latif; Zia-ur-Rehman, Muhammad; Elsegood, Mark R. J.; M. Khan, Khalid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: o264 - o264
• a: 6.4432 ± 0.0004 Å
• b: 57.477 ± 0.008 Å
• c: 7.2226 ± 0.0006 Å
• α: 90°
• β: 114.725 ± 0.005°
• γ: 90°
• Cell volume: 2429.6 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1354
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes