Information card for entry 1548831

Structure parameters

• Chemical name: 7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane
• Formula: C19 H24 O2
• Calculated formula: C19 H24 O2
• SMILES: O[C@]12[C@]34C(=O)[C@H]5[C@@H]2[C@H]2[C@@H]([C@@H]1CCCC3)[C@@H]4[C@@H]5C12CCCC1.O[C@@]12[C@@]34C(=O)[C@@H]5[C@H]2[C@@H]2[C@H]([C@H]1CCCC3)[C@H]4[C@H]5C12CCCC1
• Title of publication: 7-Hydroxyhexacyclo[7.5.1.0^1,7^.0^6,13^.0^8,12^.0^10,14^]pentadecan-15-one-11-spirocyclopentane
• Authors of publication: Kotha, Sambasivarao; Cheekatla, Subba Rao; Gunta, Rama
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 1
• Pages of publication: x180090
• a: 6.36 ± 0.0002 Å
• b: 11.0807 ± 0.0004 Å
• c: 11.5351 ± 0.0004 Å
• α: 114.539 ± 0.004°
• β: 91.465 ± 0.003°
• γ: 93.401 ± 0.003°
• Cell volume: 737.06 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes