Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507754
Preview
Coordinates | 1507754.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 7-ethynylcoumarin |
---|---|
Formula | C18 H12 O2 |
Calculated formula | C18 H12 O2 |
SMILES | o1c2c(c(c3ccccc3)c(c1=O)C)ccc(c2)C#C |
Title of publication | 7-Ethynylcoumarins: Selective Inhibitors of Human Cytochrome P450s 1A1 and 1A2. |
Authors of publication | Liu, Jiawang; Nguyen, Thong T.; Dupart, Patrick S.; Sridhar, Jayalakshmi; Zhang, Xiaoyi; Zhu, Naijue; Stevens, Cheryl L Klein; Foroozesh, Maryam |
Journal of publication | Chemical research in toxicology |
Year of publication | 2012 |
Journal volume | 25 |
Journal issue | 5 |
Pages of publication | 1047 - 1057 |
a | 9.8113 ± 0.001 Å |
b | 10.3682 ± 0.0012 Å |
c | 14.2027 ± 0.0018 Å |
α | 90° |
β | 104.05 ± 0.004° |
γ | 90° |
Cell volume | 1401.6 ± 0.3 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 3 |
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 | 0.0622 |
Residual factor for significantly intense reflections | 0.0396 |
Weighted residual factors for significantly intense reflections | 0.1078 |
Weighted residual factors for all reflections included in the refinement | 0.123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1507754.cif |
176729 | 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. |
1507754.cif |
91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507754.cif |
59898 | 2012-06-14 | cif/ Adding structures of 1507754 via cif-deposit CGI script. |
1507754.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.