Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512635
Preview
| Coordinates | 4512635.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (bes)bhq) |
|---|---|
| Chemical name | beta-estradiol:benzo[h]quinoline 1:1 |
| Formula | C31 H33 N O2 |
| Calculated formula | C31 H33 N O2 |
| SMILES | c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C)O.c1ccc2c(c3ccccc3cc2)n1 |
| Title of publication | Molecular Recognition of Steroid Hormones in the Solid State: Stark Differences in Cocrystallization of β-Estradiol and Estrone |
| Authors of publication | Ardila-Fierro, Karen J.; André, Vânia; Tan, Davin; Duarte, M. Teresa; Lancaster, Robert W.; Karamertzanis, Panagiotis G.; Friščić, Tomislav |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 3 |
| Pages of publication | 1492 |
| a | 7.395 ± 0.008 Å |
| b | 18.402 ± 0.019 Å |
| c | 18.563 ± 0.019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2526 ± 5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0452 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179674 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/26. |
4512635.cif |
| 134758 | 2015-04-04 | cif/ Updating files of 4512633, 4512634, 4512635, 4512636 Original log message: Adding full bibliography for 4512633--4512636.cif. |
4512635.cif |
| 130364 | 2015-02-04 | cif/ Adding structures of 4512633, 4512634, 4512635, 4512636 via cif-deposit CGI script. |
4512635.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.