Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4129105
Preview
Coordinates | 4129105.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C52 H49 Cl2 N5 O |
---|---|
Calculated formula | C52 H49 Cl2 N5 O |
SMILES | ClCCCl.[nH]1c2C(c3c(cc(cc3C)C)C)=c3nc(cc3)c3[nH]c(C(c4c(cc(cc4C)C)C)=c4nc(N5C(=O)C(=C(c1cc2)c1c(cc(cc1C)C)C)C=C5)cc4)cc3 |
Title of publication | Singly and Doubly Neo-Confused Smaragdyrins. |
Authors of publication | Rao, Yutao; Zhou, Wenjing; Xu, Ling; Zhou, Mingbo; Yin, Bangshao; Tanaka, Takayuki; Osuka, Atsuhiro; Song, Jianxin |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2019 |
Journal volume | 141 |
Journal issue | 47 |
Pages of publication | 18836 - 18844 |
a | 8.6711 ± 0.0002 Å |
b | 15.7062 ± 0.0004 Å |
c | 16.1757 ± 0.0004 Å |
α | 92.5156 ± 0.0018° |
β | 95.7126 ± 0.0019° |
γ | 98.8312 ± 0.0019° |
Cell volume | 2162.12 ± 0.09 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0748 |
Residual factor for significantly intense reflections | 0.0687 |
Weighted residual factors for significantly intense reflections | 0.1841 |
Weighted residual factors for all reflections included in the refinement | 0.1886 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 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/4129105.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.