Information card for entry 7242345

Structure parameters

• Common name: Nil
• Chemical name: (2S,3aR,6S,7aR,8S)-2-(iodomethyl)-6,7,7-trimethylhexahydro-2H-3a,6-methanobenzofuran-8-ol
• Formula: C13 H21 I O2
• Calculated formula: C13 H21 I O2
• SMILES: IC[C@H]1O[C@@H]2C([C@@]3([C@H](O)[C@]2(CC3)C1)C)(C)C
• Title of publication: Studies in the rearrangement reactions involving camphorquinone
• Authors of publication: Rao, H. Surya Prakash; Saha, Ahana; Vijjapu, Satish
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 7180 - 7186
• a: 11.3843 ± 0.0005 Å
• b: 11.4267 ± 0.0005 Å
• c: 11.6597 ± 0.0005 Å
• α: 99.91 ± 0.002°
• β: 106.378 ± 0.002°
• γ: 95.26 ± 0.002°
• Cell volume: 1417.63 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1725
• 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