Information card for entry 4505152

Structure parameters

• Chemical name: 4-(2-adamantan-1-ylacetyl)benzoic acid 2,6,6- trimethylbicyclo[3.1.1]hept-3-yl ester
• Formula: C29 H38 O3
• Calculated formula: C29 H38 O3
• SMILES: O=C(CC12CC3CC(CC(C3)C2)C1)c1ccc(cc1)C(=O)O[C@H]1[C@@H]([C@@H]2C([C@H](C1)C2)(C)C)C
• Title of publication: Viability of a Covalent Chiral Auxiliary Method to Induce Asymmetric Induction in Solid-State Photoreactions Explored
• Authors of publication: Natarajan, Arunkumar; Mague, Joel T.; Ramamurthy, V.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2348
• a: 33.5 ± 0.004 Å
• b: 6.2922 ± 0.0008 Å
• c: 11.84 ± 0.01 Å
• α: 90°
• β: 110.464 ± 0.002°
• γ: 90°
• Cell volume: 2338 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0908
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No