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Information card for entry 2230929
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| Coordinates | 2230929.cif |
|---|---|
| Structure factors | 2230929.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Cyclopenol |
|---|---|
| Chemical name | 3'-(3-Hydroxyphenyl)-4-methylspiro[benzo[<i>e</i>][1,4]diazepine-3,2'- oxirane]-2,5(1<i>H</i>,4<i>H</i>)-dione |
| Formula | C17 H14 N2 O4 |
| Calculated formula | C17 H14 N2 O4 |
| SMILES | O=C1N(C)[C@]2(O[C@H]2c2cc(O)ccc2)C(=O)Nc2c1cccc2 |
| Title of publication | 3'-(3-Hydroxyphenyl)-4-methylspiro[benzo[<i>e</i>][1,4]diazepine-3,2'-oxirane]-2,5(1<i>H</i>,4<i>H</i>)-dione |
| Authors of publication | Liu, Jun-Liang; Hu, Zhi-Yu; Xu, Qing-Yan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | o1670 |
| a | 7.0066 ± 0.0002 Å |
| b | 11.616 ± 0.0004 Å |
| c | 9.1568 ± 0.0002 Å |
| α | 90° |
| β | 108.157 ± 0.001° |
| γ | 90° |
| Cell volume | 708.15 ± 0.04 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0347 |
| Residual factor for significantly intense reflections | 0.033 |
| Weighted residual factors for significantly intense reflections | 0.1003 |
| Weighted residual factors for all reflections included in the refinement | 0.1066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| 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. |
2230929.cif 2230929.hkl |
| 181231 | 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 2/23/09. |
2230929.cif 2230929.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. |
2230929.cif 2230929.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230929.cif 2230929.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. | 2230929.cif 2230929.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230929.cif 2230929.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230929.cif 2230929.hkl |
| 23256 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230929 via cif-deposit CGI script. |
2230929.cif |
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Users of the data should acknowledge the original authors of the
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