Information card for entry 2009633

Structure parameters

• Chemical name: trans,syn,cis-1-acetoxytricyclo[7.4.0.0^2,7^]tridecan-8-one
• Formula: C15 H22 O3
• Calculated formula: C15 H22 O3
• SMILES: O=C1[C@@H]2[C@](OC(=O)C)([C@H]3[C@H]1CCCC3)CCCC2
• Title of publication: Stereochemistry of transposition reactions involving polycyclic methylenecyclobutanol derivatives
• Authors of publication: Ianelli, S.; Nardelli, M.; Belletti, D.; Brosse, N.; Jamart-Grégoire, B.; Caubère, P.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 4
• Pages of publication: 569 - 574
• a: 11.902 ± 0.006 Å
• b: 11.952 ± 0.005 Å
• c: 9.38 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1334 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P 21 c n
• Hall space group symbol: P -2n 2a
• Residual factor for all reflections: 0.0445
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0471
• Goodness-of-fit parameter for all reflections: 0.852
• Goodness-of-fit parameter for significantly intense reflections: 0.976
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No