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Information card for entry 2228614
Preview
| Coordinates | 2228614.cif |
|---|---|
| Structure factors | 2228614.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-(3-Morpholinopropyl)-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-b]quinolin-1-one monohydrate |
|---|---|
| Formula | C18 H23 N3 O3 |
| Calculated formula | C18 H23 N3 O3 |
| SMILES | n1c2c(cccc2)cc2c1CN(C2=O)CCCN1CCOCC1.O |
| Title of publication | 2-(3-Morpholinopropyl)-2,3-dihydro-1<i>H</i>-pyrrolo[3,4-<i>b</i>]quinolin-1-one monohydrate |
| Authors of publication | Long, Yu-Hua; Zhou, Ting; Yang, Ding-Qiao; Wang, Wen-Ling; Zhang, Han-Mei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3180 |
| a | 7.0107 ± 0.0016 Å |
| b | 12.655 ± 0.003 Å |
| c | 37.609 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3336.7 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0926 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1227 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228614.cif 2228614.hkl |
| 181207 | 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 2/22/86. |
2228614.cif 2228614.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. |
2228614.cif 2228614.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228614.cif 2228614.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. | 2228614.cif 2228614.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228614.cif 2228614.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228614.cif 2228614.hkl |
| 5805 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228612, 2228613, 2228614, 2228615, 2228616, 2228617, 2228618, 2228619, 2228620, 2228621 via cif-deposit CGI script. |
2228614.cif |
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Users of the data should acknowledge the original authors of the
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