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Information card for entry 4503354
Preview
| Coordinates | 4503354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H48 Br N O4 |
|---|---|
| Calculated formula | C31 H48 Br N O4 |
| SMILES | Brc1ccc(cc1)C.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)CCC(=O)N)C)C |
| Title of publication | Importance of Weak Hydrogen Bonds in the Formation of Cholamide Inclusion Crystals with Aromatic Guests |
| Authors of publication | Aburaya, Kazuaki; Nakano, Kazunori; Sada, Kazuki; Yoswathananont, Nungruethai; Shigesato, Masashi; Hisaki, Ichiro; Tohnai, Norimitsu; Miyata, Mikiji |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2008 |
| Journal volume | 8 |
| Journal issue | 3 |
| Pages of publication | 1013 |
| a | 12.0131 ± 0.0003 Å |
| b | 7.9178 ± 0.0002 Å |
| c | 16.3375 ± 0.0004 Å |
| α | 90° |
| β | 108.724 ± 0.0017° |
| γ | 90° |
| Cell volume | 1471.74 ± 0.07 Å3 |
| Cell temperature | 213.1 K |
| Number of distinct elements | 5 |
| 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 | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.2239 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| 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. |
4503354.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. |
4503354.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4503354.cif |
| 41495 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4503339, 4503340, 4503341, 4503342, 4503343, 4503344, 4503345, 4503346, 4503347, 4503348, 4503349, 4503350, 4503351, 4503352, 4503353, 4503354, 4503355, 4503356 via cif-deposit CGI script. |
4503354.cif |
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Users of the data should acknowledge the original authors of the
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