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Information card for entry 7228269
Preview
Coordinates | 7228269.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Procyanidyn A2 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7228269.html
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Users of the data should acknowledge the original authors of the
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