Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4115370
Preview
Coordinates | 4115370.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | stephacidin B |
---|---|
Formula | C54 H57 N7 O8 |
Calculated formula | C54 H57 N7 O8 |
SMILES | [C@H]12[C@@]3(c4ccc5OC(C)(C)C=Cc5c4N(=O)=C3C(C)(C)[C@@H]3C[C@]45CCCN4C(=O)[C@]13NC5=O)[C@@H]1[C@]34[C@H](C(c5c1c1ccc6OC(C)(C)C=Cc6c1n5O)(C)C)C[C@@]1(CCCN1C3=O)C(=O)N24.C(#N)C |
Title of publication | Stephacidin A and B: Two Structurally Novel, Selective Inhibitors of the Testosterone-Dependent Prostate LNCaP Cells |
Authors of publication | Jingfang Qian-Cutrone; Stella Huang; Yue-Zhong Shu; Dolatrai Vyas; Craig Fairchild; Ana Menendez; Kimberly Krampitz; Richard Dalterio; Steven E Klohr; Qi Gao |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2002 |
Journal volume | 124 |
Pages of publication | 14556 - 14557 |
a | 12.6893 ± 0.001 Å |
b | 11.0908 ± 0.001 Å |
c | 16.796 ± 0.005 Å |
α | 90 ± 0.02° |
β | 97.61 ± 0.02° |
γ | 90 ± 0.01° |
Cell volume | 2343 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0401 |
Residual factor for significantly intense reflections | 0.0373 |
Weighted residual factors for significantly intense reflections | 0.0918 |
Weighted residual factors for all reflections included in the refinement | 0.0947 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4115370.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.