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Information card for entry 2018014
Preview
| Coordinates | 2018014.cif |
|---|---|
| Structure factors | 2018014.hkl |
| Original IUCr paper | HTML |
| Common name | <i>N</i>-benzyl-2-[(7-hydroxy-3',3'-dimethyl-3'<i>H</i>-spiro[chromene-2,1'- isobenzofuran]-8-yl)methylidene]hydrazinecarbothioamide |
|---|---|
| Chemical name | 1-benzyl-3-({7'-hydroxy-3,3-dimethylspiro[2-benzofuran-1,2'-chromene]-8'- ylmethylidene}amino)thiourea |
| Formula | C27 H25 N3 O3 S |
| Calculated formula | C27 H25 N3 O3 S |
| SMILES | S=C(N/N=C/c1c(O)ccc2C=CC3(Oc12)OC(c1c3cccc1)(C)C)NCc1ccccc1 |
| Title of publication | Novel hydrazone derivatives of 7-hydroxy-3',3'-dimethyl-3'<i>H</i>-spiro[chromene-2,1'-isobenzofuran]-8-carbaldehyde |
| Authors of publication | Bulanov, Antony; Shcherbakov, Igor N.; Popov, Leonid D.; Shasheva, E. Y.; Belikov, P. A.; Starikova, Zoya A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o85 - o88 |
| a | 8.4023 ± 0.0014 Å |
| b | 9.4893 ± 0.0015 Å |
| c | 15.21 ± 0.003 Å |
| α | 87.02 ± 0.004° |
| β | 83.192 ± 0.004° |
| γ | 77.714 ± 0.004° |
| Cell volume | 1176.1 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1334 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180849 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/80. |
2018014.cif 2018014.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018014.cif 2018014.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018014.cif 2018014.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. | 2018014.cif 2018014.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2018014.cif 2018014.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2018014.cif 2018014.hkl |
| 17496 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2018014, 2018015 via cif-deposit CGI script. |
2018014.cif |
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Users of the data should acknowledge the original authors of the
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