Information card for entry 7229031

Structure parameters

• Formula: C20 H34 O2
• Calculated formula: C20 H34 O2
• SMILES: O1[C@@H]2[C@@]3(O[C@@](CC3)(CC=C(CCC[C@]1(CC2)C)C)C(C)C)C
• Title of publication: Incensfuran: isolation, X-ray crystal structure and absolute configuration by means of chiroptical studies in solution and solid state
• Authors of publication: Rehman, Najeeb Ur; Hussain, Hidayat; Al-Shidhani, Sulaiman; Avula, Satya Kumar; Abbas, Ghulam; Anwar, Muhammad Usman; Górecki, Marcin; Pescitelli, Gennaro; Al-Harrasi, Ahmed
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 67
• Pages of publication: 42357
• a: 6.2203 ± 0.0008 Å
• b: 16.092 ± 0.002 Å
• c: 9.4123 ± 0.0014 Å
• α: 90°
• β: 102.898 ± 0.004°
• γ: 90°
• Cell volume: 918.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.069
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No