Information card for entry 2008967

Structure parameters

• Chemical name: (2S,3S,9S,10S)-2,3,9,10-Tetraphenyl-1,4,8,11-tetraoxacyclotetradecane-6,13-d ione
• Formula: C34 H32 O6
• Calculated formula: C34 H32 O6
• SMILES: O=C1CO[C@@H](c2ccccc2)[C@@H](OCC(=O)CO[C@H]([C@@H](OC1)c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Cocrystallization of two conformers of (2<i>S</i>,3<i>S</i>,9<i>S</i>,10<i>S</i>)-2,3,9,10-tetraphenyl-1,4,8,11-tetraoxacyclotetradecane-6,13-dione
• Authors of publication: Choong Eui Song; Yang Hee Kim; Kwan Mook Kim; Dae Yoon Chi; Jong Hwa Jeong
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 9
• Pages of publication: 1574 - 1575
• a: 14.945 ± 0.002 Å
• b: 14.945 ± 0.002 Å
• c: 39.572 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8838.5 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.1353
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.1496
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No