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Information card for entry 2239467
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Coordinates | 2239467.cif |
---|---|
Structure factors | 2239467.hkl |
Original paper (by DOI) | HTML |
Common name | 4-Hydroxy-3-methoxybenzaldehyde 4-phenylthiosemicarbazone |
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Chemical name | 3-[(4-Hydroxy-3-methoxybenzylidene)amino]-1-phenylthiourea |
Formula | C15 H15 N3 O2 S |
Calculated formula | C15 H15 N3 O2 S |
SMILES | COc1cc(/C=N/NC(=S)Nc2ccccc2)ccc1O |
Title of publication | 4-Hydroxy-3-methoxybenzaldehyde 4-phenylthiosemicarbazone |
Authors of publication | de Oliveira, Adriano Bof; Feitosa, Bárbara Regina Santos; Näther, Christian; Jess, Inke |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | 3 |
Pages of publication | o278 |
a | 11.101 ± 0.0005 Å |
b | 8.7279 ± 0.0004 Å |
c | 15.7921 ± 0.0007 Å |
α | 90° |
β | 105.008 ± 0.004° |
γ | 90° |
Cell volume | 1477.88 ± 0.12 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 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 | 0.0437 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for significantly intense reflections | 0.0789 |
Weighted residual factors for all reflections included in the refinement | 0.0825 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239467.cif 2239467.hkl |
181313 | 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 2/23/94. |
2239467.cif 2239467.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. |
2239467.cif 2239467.hkl |
110750 | 2014-04-19 | cif/ hkl/ Adding structures of 2239467 via cif-deposit CGI script. |
2239467.cif 2239467.hkl |
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Users of the data should acknowledge the original authors of the
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