Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4502706
Preview
| Coordinates | 4502706.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Medazolam |
|---|---|
| Formula | C18 H13 Cl F N3 |
| Calculated formula | C18 H13 Cl F N3 |
| SMILES | Clc1ccc2n3c(CN=C(c4c(F)cccc4)c2c1)cnc3C |
| Title of publication | A Device to Crystallize Organic Solids: Structure of Ciprofloxacin, Midazolam, and Ofloxacin as Targets |
| Authors of publication | Mahapatra, Sudarshan; Venugopala, K. N.; Guru Row, Tayur N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 4 |
| Pages of publication | 1866 |
| a | 7.5588 ± 0.0003 Å |
| b | 13.684 ± 0.0005 Å |
| c | 15.1242 ± 0.0008 Å |
| α | 90° |
| β | 92.497 ± 0.005° |
| γ | 90° |
| Cell volume | 1562.88 ± 0.12 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1328 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.0902 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.811 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4502706.cif |
| 179558 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/27. |
4502706.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
4502706.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502706.cif |
| 36529 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4502706 via cif-deposit CGI script. |
4502706.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.