Information card for entry 7201796

Structure parameters

• Common name: 4,5-bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3-dioxolane, 1- (phenylglyoxylyl)piperidine clathrate
• Chemical name: 4,5-bis(hydroxydiphenylmethyl)-2,2-dimethyl-1,3- dioxolane, 1-(phenylglyoxylyl)piperidine clathrate
• Formula: C47 H49 N O6
• Calculated formula: C47 H49 N O6
• SMILES: OC([C@@H]1OC2(O[C@H]1C(O)(c1ccccc1)c1ccccc1)CCCCC2)(c1ccccc1)c1ccccc1.O=C(c1ccccc1)C(=O)N1CCCCC1
• Title of publication: Controlled photochemical reaction of 4-oxo(phenylacetyl)morpholine and 1-(phenylglyoxylyl)piperidine in solid supramolecular systems
• Authors of publication: Lavy, Tali; Sheynin, Yana; Sparkes, Hazel A.; Howard, Judith A. K.; Kaftory, Menahem
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 734
• a: 9.4158 ± 0.0002 Å
• b: 40.9669 ± 0.001 Å
• c: 10.249 ± 0.0003 Å
• α: 90°
• β: 91.7547 ± 0.0016°
• γ: 90°
• Cell volume: 3951.56 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 0.773
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No