Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2233814
Preview
Coordinates | 2233814.cif |
---|---|
Structure factors | 2233814.hkl |
Original IUCr paper | HTML |
Chemical name | <i>rac</i>-7-[(2<i>E</i>)-But-2-enoyl]-13-chloro-<i>N</i>-cyclohexyl- 7,8-dihydro-5<i>H</i>-isochromeno[4,3-<i>c</i>]phenanthridine-8-carboxamide |
---|---|
Formula | C31 H29 Cl N2 O3 |
Calculated formula | C31 H29 Cl N2 O3 |
SMILES | Clc1c2c3c(C(N(c2c2OCc4c(c2c1)cccc4)C(=O)/C=C/C)C(=O)NC1CCCCC1)cccc3 |
Title of publication | <i>rac</i>-7-[(2<i>E</i>)-But-2-enoyl]-13-chloro-<i>N</i>-cyclohexyl-7,8-dihydro-5<i>H</i>-isochromeno[4,3-<i>c</i>]phenanthridine-8-carboxamide |
Authors of publication | Ye, Ning; Wu, Jin-Long |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 3 |
Pages of publication | o748 |
a | 13.2616 ± 0.0008 Å |
b | 13.4515 ± 0.0007 Å |
c | 14.8338 ± 0.0009 Å |
α | 90° |
β | 95.067 ± 0.002° |
γ | 90° |
Cell volume | 2635.8 ± 0.3 Å3 |
Cell temperature | 296 ± 1 K |
Ambient diffraction temperature | 296 ± 1 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.1085 |
Residual factor for significantly intense reflections | 0.0556 |
Weighted residual factors for significantly intense reflections | 0.1459 |
Weighted residual factors for all reflections included in the refinement | 0.1973 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2233814.html
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.