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Information card for entry 2018344
Preview
| Coordinates | 2018344.cif |
|---|---|
| Structure factors | 2018344.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | <i>N</i>,<i>N</i>-dibenzyl-<i>N</i>'-(furan-2-carbonyl)thiourea |
|---|---|
| Formula | C20 H18 N2 O2 S |
| Calculated formula | C20 H18 N2 O2 S |
| SMILES | C(=O)(c1ccco1)NC(=S)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Probing the relationships between molecular conformation and intermolecular contacts in <i>N</i>,<i>N</i>-dibenzyl-<i>N</i>'-(furan-2-carbonyl)thiourea |
| Authors of publication | Pérez, Hiram; Corrêa, Rodrigo S.; Plutín, Ana María; O'Reilly, Beatriz; Andrade, Marcelo B. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o19 - o22 |
| a | 10.0449 ± 0.0002 Å |
| b | 7.5527 ± 0.0001 Å |
| c | 24.3945 ± 0.0005 Å |
| α | 90° |
| β | 97.538 ± 0.001° |
| γ | 90° |
| Cell volume | 1834.72 ± 0.06 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 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 | 0.0817 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for all reflections included in the refinement | 0.1238 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018344.cif 2018344.hkl |
| 180852 | 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 2/01/83. |
2018344.cif 2018344.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2018344.cif 2018344.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018344.cif 2018344.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. | 2018344.cif 2018344.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2018344.cif 2018344.hkl |
| 32187 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2018344 via cif-deposit CGI script. |
2018344.cif |
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Users of the data should acknowledge the original authors of the
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