Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503925
Preview
Coordinates | 1503925.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 6-(1-hydroxy-1-methyl-ethyl)-3,3-dimethyl- 7-oxo-4-thia-1-aza-bicyclo[3.2.0]heptane- 2-carboxylic acid benzhydryl ester |
---|---|
Formula | C24 H26 Br N O4 S |
Calculated formula | C24 H26 Br N O4 S |
Title of publication | Regiospecific syntheses of 6alpha-(1R-Hydroxyoctyl)penicillanic acid and 6beta-(1R-hydroxyoctyl)penicillanic acid as mechanistic probes of class D beta-lactamases. |
Authors of publication | Testero, Sebastian A.; O'Daniel, Peter I; Shi, Qicun; Lee, Mijoon; Hesek, Dusan; Ishiwata, Akihiro; Noll, Bruce C.; Mobashery, Shahriar |
Journal of publication | Organic letters |
Year of publication | 2009 |
Journal volume | 11 |
Journal issue | 12 |
Pages of publication | 2515 - 2518 |
a | 9.2806 ± 0.0006 Å |
b | 9.818 ± 0.0006 Å |
c | 25.3589 ± 0.0016 Å |
α | 90° |
β | 90.301 ± 0.002° |
γ | 90° |
Cell volume | 2310.6 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0217 |
Residual factor for significantly intense reflections | 0.0216 |
Weighted residual factors for significantly intense reflections | 0.0529 |
Weighted residual factors for all reflections included in the refinement | 0.053 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1503925.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503925.cif |
39196 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1503925 via cif-deposit CGI script. |
1503925.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.