Information card for entry 7228269

Structure parameters

• Common name: Procyanidyn A2
• Chemical name: (2R,3R,8S,14R,15R)-2,8-bis(3,4-dihydroxyphenyl)-2,3,4,14-tetrahydro-8,14-methanobenzo[7,8][1,3]dioxocino[4,5-h]chromene-3,5,11,13,15-pentaol
• Formula: C30 H28 O14
• Calculated formula: C30 H28 O14
• SMILES: O1[C@@]2([C@H](O)[C@H](c3c(O)cc(O)cc13)c1c(O2)cc(O)c2C[C@@H](O)[C@H](Oc12)c1cc(O)c(O)cc1)c1cc(O)c(O)cc1.O.O
• Title of publication: Experimental tests for quality validation of computationally predicted crystal structures – a case of a conformationally flexible procyanidin A-2 dihydrate
• Authors of publication: Dudek, Marta K.; Bujacz, Grzegorz; Potrzebowski, Marek J.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.17009 ± 0.00012 Å
• b: 13.9391 ± 0.0002 Å
• c: 25.7472 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2573.29 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0358
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No