Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240966
Preview
Coordinates | 2240966.cif |
---|---|
Structure factors | 2240966.hkl |
Original paper (by DOI) | HTML |
External links | PubChem |
Common name | 7,8-Benzocoumarin-4-acetic acid |
---|---|
Chemical name | 2-(2-Oxo-2<i>H</i>-benzo[<i>h</i>]chromen-4-yl)acetic acid |
Formula | C15 H10 O4 |
Calculated formula | C15 H10 O4 |
SMILES | c1(cc(=O)oc2c1ccc1ccccc21)CC(=O)O |
Title of publication | Crystal structure of 7,8-benzocoumarin-4-acetic acid |
Authors of publication | Swamy, R. Ranga; Gowda, Ramakrishna; Gowda, K. V. Arjuna; Basanagouda, Mahantesha |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 8 |
Pages of publication | o617 - o618 |
a | 13.4231 ± 0.0004 Å |
b | 8.9892 ± 0.0003 Å |
c | 18.8407 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2273.37 ± 0.12 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 3 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.082 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.1018 |
Weighted residual factors for all reflections included in the refinement | 0.1375 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2240966.cif 2240966.hkl |
181909 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240966.cif 2240966.hkl |
153023 | 2015-08-07 | cif/ hkl/ Adding structures of 2240966 via cif-deposit CGI script. |
2240966.cif 2240966.hkl |
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.