Information card for entry 2014699

Structure parameters

• Common name: (S,S)-4-(2,2,4-trimethylchroman-4-yl)phenyl camphanate
• Chemical name: (S,S)-4-(2,2,4-trimethylchroman-4-yl)phenyl 4,7,7-trimethyl-3-oxo-2-oxobicyclo[2.2.1]heptane-1-carboxylate
• Formula: C28 H32 O5
• Calculated formula: C28 H32 O5
• SMILES: O1c2ccccc2[C@@](C)(CC1(C)C)c1ccc(OC(=O)[C@]23OC(=O)[C@](C)(CC2)C3(C)C)cc1
• Title of publication: Resolution of (<i>S</i>,<i>S</i>)-4-(2,2,4-trimethylchroman-4-yl)phenyl camphanate and its 4-chromanyl epimer by crystallization
• Authors of publication: Esterhuysen, Catharine; Bredenkamp, Martin W.; Lloyd, Gareth O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o32 - o34
• a: 7.398 ± 0.002 Å
• b: 8.413 ± 0.002 Å
• c: 38.628 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2404.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes