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Information card for entry 1574037
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Coordinates | 1574037.cif |
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Original IUCr paper | HTML |
Chemical name | 2,2'-[(4-Butoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one) |
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Formula | C27 H36 O5 |
Calculated formula | C27 H36 O5 |
SMILES | C1(=C(C(=O)CC(C1)(C)C)C(C1=C(CC(CC1=O)(C)C)O)c1ccc(cc1)OCCCC)O |
Title of publication | 2,2′-[(4-Butoxyphenyl)methylene]bis(3-hydroxy-5,5-dimethylcyclohex-2-en-1-one) |
Authors of publication | Suresh Babu, N.; Anbu Chudar Azhagan, S.; Loganathan, B.; Sughanya, V.; Ayyappan, J. |
Journal of publication | IUCrData |
Year of publication | 2025 |
Journal volume | 10 |
Journal issue | 2 |
a | 10.3372 ± 0.0014 Å |
b | 11.3286 ± 0.0015 Å |
c | 12.4559 ± 0.0016 Å |
α | 105.428 ± 0.007° |
β | 114.185 ± 0.007° |
γ | 97.344 ± 0.008° |
Cell volume | 1235.3 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 3 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1289 |
Residual factor for significantly intense reflections | 0.0516 |
Weighted residual factors for significantly intense reflections | 0.11 |
Weighted residual factors for all reflections included in the refinement | 0.1445 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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297935 (current) | 2025-03-01 | cif/ Adding structures of 1574037 via cif-deposit CGI script. |
1574037.cif |
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Users of the data should acknowledge the original authors of the
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