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Information card for entry 2227694
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| Coordinates | 2227694.cif |
|---|---|
| Structure factors | 2227694.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Ethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8- hexahydroquinoline-3-carboxylate |
|---|---|
| Formula | C22 H27 N O6 |
| Calculated formula | C22 H27 N O6 |
| SMILES | COc1c(OC)cc(cc1OC)C1C2=C(NC(=C1C(=O)OCC)C)CCCC2=O |
| Title of publication | Ethyl 2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate |
| Authors of publication | Natarajan, S.; Indumathi, P.; Reddy, B. Palakshi; Vijayakumar, V.; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o2240 |
| a | 7.512 ± 0.002 Å |
| b | 10.402 ± 0.001 Å |
| c | 14.568 ± 0.003 Å |
| α | 109.77 ± 0.03° |
| β | 95.42 ± 0.01° |
| γ | 104.41 ± 0.02° |
| Cell volume | 1017.4 ± 0.4 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0635 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1165 |
| Weighted residual factors for all reflections included in the refinement | 0.1285 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
2227694.cif 2227694.hkl |
| 181197 | 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 2/22/76. |
2227694.cif 2227694.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2227694.cif 2227694.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227694.cif 2227694.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. | 2227694.cif 2227694.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227694.cif 2227694.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227694.cif 2227694.hkl |
| 4731 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227694 via cif-deposit CGI script. |
2227694.cif |
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Users of the data should acknowledge the original authors of the
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