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Information card for entry 4505301
Preview
Coordinates | 4505301.cif |
---|---|
Original paper (by DOI) | HTML |
External links | PubChem |
Formula | C22 H36 O5 |
---|---|
Calculated formula | C22 H36 O5 |
SMILES | O[C@@H]1CC[C@]2([C@@H](C1)C[C@@H](O)[C@@H]1[C@@H]2C[C@H](O)[C@]2([C@H]1CC[C@@H]2[C@H](C)C(=O)O)C)C |
Title of publication | Systematic Structural Study of Asymmetric Supramolecular Assembly by a Series of Bile Acid Derivatives with Different Side-Chain Lengths |
Authors of publication | Kato, Kazuaki; Sugahara, Michihiro; Tohnai, Norimitsu; Sada, Kazuki; Miyata, Mikiji |
Journal of publication | Crystal Growth & Design |
Year of publication | 2004 |
Journal volume | 4 |
Journal issue | 2 |
Pages of publication | 263 |
a | 16.898 ± 0.002 Å |
b | 11.011 ± 0.001 Å |
c | 11.022 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2050.8 ± 0.6 Å3 |
Cell temperature | 212.5 K |
Number of distinct elements | 3 |
Space group number | 18 |
Hermann-Mauguin space group symbol | P 21 21 2 |
Hall space group symbol | P 2 2ab |
Residual factor for significantly intense reflections | 0 |
Weighted residual factors for all reflections included in the refinement | 0.0992 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.212 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4505301.cif |
176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4505301.cif |
120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4505301.cif |
51381 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4505301, 4505302, 4505303, 4505304, 4505305, 4505306 via cif-deposit CGI script. |
4505301.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.