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Information card for entry 7218557
Preview
| Coordinates | 7218557.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | LASSBio-1289 |
|---|---|
| Chemical name | (E)-N-methyl-N'-(thiophen-3-ylm-ethylene)benzo[d][1,3]dioxole-5-carbohydrazide |
| Formula | C14 H12 N2 O3 S |
| Calculated formula | C14 H12 N2 O3 S |
| Title of publication | Structural characterization of LASSBio-1289: a new vasoactive N-methyl-N-acylhydrazone derivative |
| Authors of publication | Sato, Juliana Alves Pereira; Costa, Fanny Nascimento; da Rocha, Miguel Divino; Barreiro, Eliezer J.; Fraga, Carlos Alberto Manssour; Punzo, Francesco; Ferreira, Fabio Furlan |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 1 |
| Pages of publication | 165 |
| a | 14.5118 ± 0.0003 Å |
| b | 12.1374 ± 0.0002 Å |
| c | 7.54977 ± 0.00011 Å |
| α | 90° |
| β | 91.1131 ± 0.001° |
| γ | 90° |
| Cell volume | 1329.53 ± 0.04 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 K |
| Ambient diffracton pressure | 100 kPa |
| 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 R(I) for significantly intense reflections | 0.0062 |
| Goodness-of-fit parameter for all reflections | 1.161 |
| Method of determination | powder diffraction |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7218557.cif |
| 180516 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/85. |
7218557.cif |
| 130990 | 2015-02-04 | cif/ Updating files of 7218557 Original log message: Adding full bibliography for 7218557.cif. |
7218557.cif |
| 125653 | 2014-10-22 | cif/ Adding structures of 7218557 via cif-deposit CGI script. |
7218557.cif |
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Users of the data should acknowledge the original authors of the
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