Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2218503
Preview
Coordinates | 2218503.cif |
---|---|
Structure factors | 2218503.hkl |
Original IUCr paper | HTML |
Chemical name | Methyl 3-(4-bromophenyl)-2-(1<i>H</i>-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)- 4-oxo-2-phenylazetidin-2-yl]-4-nitropyrrolidine-2-carboxylate |
---|---|
Formula | C37 H33 Br N4 O6 |
Calculated formula | C37 H33 Br N4 O6 |
SMILES | c1c(c2ccccc2[nH]1)C[C@]1([C@H]([C@@H]([C@H]([C@H]2[C@H](C(=O)N2c2ccc(cc2)OC)c2ccccc2)N1)N(=O)=O)c1ccc(cc1)Br)C(=O)OC.c1c(c2ccccc2[nH]1)C[C@@]1([C@@H]([C@H]([C@@H]([C@@H]2[C@@H](C(=O)N2c2ccc(cc2)OC)c2ccccc2)N1)N(=O)=O)c1ccc(cc1)Br)C(=O)OC |
Title of publication | Methyl 3-(4-bromophenyl)-2-(1<i>H</i>-indol-3-ylmethyl)-5-[1-(4-methoxyphenyl)-4-oxo-2-phenylazetidin-2-yl]-4-nitropyrrolidine-2-carboxylate |
Authors of publication | Nirmala, S.; Kamala, E. Theboral Sugi; Sudha, L.; Arumugam, N.; Raghunathan, R. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2008 |
Journal volume | 64 |
Journal issue | 6 |
Pages of publication | o1095 - o1096 |
a | 11.3988 ± 0.0004 Å |
b | 34.8587 ± 0.0013 Å |
c | 8.7039 ± 0.0003 Å |
α | 90° |
β | 100.982 ± 0.002° |
γ | 90° |
Cell volume | 3395.1 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0604 |
Residual factor for significantly intense reflections | 0.0399 |
Weighted residual factors for significantly intense reflections | 0.1063 |
Weighted residual factors for all reflections included in the refinement | 0.12 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
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/2218503.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.