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Information card for entry 2231999
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Coordinates | 2231999.cif |
---|---|
Structure factors | 2231999.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Chemical name | (<i>E</i>)-2-{1-[(6-Chloropyridin-3-yl)methyl]imidazolidin-2-ylidene}- 2-cyano-<i>N</i>-(2-methylphenyl)acetamide |
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Formula | C19 H18 Cl N5 O |
Calculated formula | C19 H18 Cl N5 O |
SMILES | c1(ccc(cn1)CN1/C(=C(\C#N)C(=O)Nc2ccccc2C)NCC1)Cl |
Title of publication | (<i>E</i>)-2-{1-[(6-Chloropyridin-3-yl)methyl]imidazolidin-2-ylidene}-2-cyano-<i>N</i>-(2-methylphenyl)acetamide |
Authors of publication | Wu, Jian |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 10 |
Pages of publication | o2697 |
a | 16.2019 ± 0.0018 Å |
b | 7.624 ± 0.0009 Å |
c | 14.7368 ± 0.0018 Å |
α | 90° |
β | 97.007 ± 0.003° |
γ | 90° |
Cell volume | 1806.7 ± 0.4 Å3 |
Cell temperature | 293 ± 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0668 |
Residual factor for significantly intense reflections | 0.0486 |
Weighted residual factors for significantly intense reflections | 0.1292 |
Weighted residual factors for all reflections included in the refinement | 0.1387 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2231999.cif 2231999.hkl |
181241 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/19. |
2231999.cif 2231999.hkl |
176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231999.cif 2231999.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231999.cif 2231999.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. | 2231999.cif 2231999.hkl |
29951 | 2011-11-08 | hkl/ Adding the most recent Fobs data from the IUCr journals. |
2231999.cif 2231999.hkl |
29288 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2231999 via cif-deposit CGI script. |
2231999.cif |
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Users of the data should acknowledge the original authors of the
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