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Information card for entry 1544173
Preview
Coordinates | 1544173.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H28 O2 |
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Calculated formula | C20 H28 O2 |
SMILES | O[C@H]1CC[C@H]2C[C@@]3(CC[C@]12C)CCCc1ccc(OC)cc31 |
Title of publication | Structure-activity studies of non-steroid analogues structurally-related to neuroprotective estrogens. |
Authors of publication | Qian, Mingxing; Engler-Chiurazzi, Elizabeth B; Lewis, Sara E.; Rath, Nigam P.; Simpkins, James W.; Covey, Douglas F. |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2016 |
Journal volume | 14 |
Journal issue | 41 |
Pages of publication | 9790 - 9805 |
a | 5.917 ± 0.0003 Å |
b | 11.503 ± 0.0006 Å |
c | 12.0635 ± 0.0006 Å |
α | 90° |
β | 98.153 ± 0.002° |
γ | 90° |
Cell volume | 812.78 ± 0.07 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0376 |
Residual factor for significantly intense reflections | 0.0353 |
Weighted residual factors for significantly intense reflections | 0.0917 |
Weighted residual factors for all reflections included in the refinement | 0.0935 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
188283 (current) | 2016-11-08 | cif/ Updating files of 1544171, 1544172, 1544173, 1544174 Original log message: Adding full bibliography for 1544171--1544174.cif. |
1544173.cif |
186669 | 2016-09-21 | cif/ Adding structures of 1544171, 1544172, 1544173, 1544174 via cif-deposit CGI script. |
1544173.cif |
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Users of the data should acknowledge the original authors of the
structural data.