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Information card for entry 8000130
Preview
Coordinates | 8000130.cif |
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Original paper (by DOI) | HTML |
Formula | C25 H28 N2 O |
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Calculated formula | C25 H28 N2 O |
SMILES | O[C@@H]([C@H]1N2C[C@@H]([C@@H](CC2)C1)C=C)c1ccnc2c1cccc2.c1ccccc1 |
Title of publication | Supramolecular Chirality and Isomerism in Cinchonidine Crystals: Hierarchical Analysis on the Basis of the Asymmetric 21 Helical Columnar Assembly |
Authors of publication | Watabe, Tsuyoshi; Yoshikawa, Daisuke; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji |
Journal of publication | Chemistry Letters |
Year of publication | 2006 |
Journal volume | 35 |
Journal issue | 7 |
Pages of publication | 806 |
a | 10.471 ± 0.003 Å |
b | 7.363 ± 0.001 Å |
c | 14.136 ± 0.003 Å |
α | 90° |
β | 104.22 ± 0.008° |
γ | 90° |
Cell volume | 1056.5 ± 0.4 Å3 |
Cell temperature | 223.2 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 significantly intense reflections | 0.0931 |
Weighted residual factors for all reflections included in the refinement | 0.2609 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.207 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176466 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8000130.cif |
94278 | 2014-01-22 | cif/ Adding structures of 8000130 via cif-deposit CGI script. |
8000130.cif |
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