Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2225441
Preview
| Coordinates | 2225441.cif |
|---|---|
| Structure factors | 2225441.hkl |
| Original IUCr paper | HTML |
| Chemical name | 11-(2-Oxopyrrolidin-1-ylmethyl)-1,2,3,4,5,6,11,11a-octahydropyrido[2,1-<i>b</i>]quinazolin-6-one dihydrate |
|---|---|
| Formula | C17 H25 N3 O4 |
| Calculated formula | C17 H25 N3 O4 |
| SMILES | O=C1N2CCCCC2N(c2ccccc12)CN1C(=O)CCC1.O.O |
| Title of publication | 11-(2-Oxopyrrolidin-1-ylmethyl)-1,2,3,4,5,6,11,11a-octahydropyrido[2,1-<i>b</i>]quinazolin-6-one dihydrate |
| Authors of publication | Samarov, Zarif U.; Okmanov, Rasul Ya.; Turgunov, Kambarali K.; Tashkhodjaev, Bakhodir; Shakhidoyatov, Khusnutdin M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 4 |
| Pages of publication | o890 |
| a | 14.794 ± 0.003 Å |
| b | 7.672 ± 0.0015 Å |
| c | 15.593 ± 0.003 Å |
| α | 90° |
| β | 104.48 ± 0.03° |
| γ | 90° |
| Cell volume | 1713.6 ± 0.6 Å3 |
| Cell temperature | 300 ± 1 K |
| Ambient diffraction temperature | 300 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0588 |
| Residual factor for significantly intense reflections | 0.0448 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181175 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/54. |
2225441.cif 2225441.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2225441.cif 2225441.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2225441.cif 2225441.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225441.cif 2225441.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2225441.cif 2225441.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225441.cif 2225441.hkl |
| 1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225441.cif 2225441.hkl |
| 1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225441.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.