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Information card for entry 2232552
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| Coordinates | 2232552.cif |
|---|---|
| Structure factors | 2232552.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 6',7'-Dimethoxy-1',2'-dihydrospiro[cyclohexane-1,2'-quinazoline]-4'(3'<i>H</i>)-one |
|---|---|
| Formula | C15 H20 N2 O3 |
| Calculated formula | C15 H20 N2 O3 |
| SMILES | O(c1cc2NC3(NC(=O)c2cc1OC)CCCCC3)C |
| Title of publication | 6',7'-Dimethoxy-1',2'-dihydrospiro[cyclohexane-1,2'-quinazolin]-4'(3'<i>H</i>)-one |
| Authors of publication | Zhang, Li-Jun; Song, Yang; Luo, Xiang-Ning; Li, Hui |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3389 |
| a | 11.667 ± 0.002 Å |
| b | 9.6376 ± 0.0019 Å |
| c | 12.307 ± 0.003 Å |
| α | 90° |
| β | 101.02 ± 0.03° |
| γ | 90° |
| Cell volume | 1358.3 ± 0.5 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0432 |
| Residual factor for significantly intense reflections | 0.0363 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| 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. |
2232552.cif 2232552.hkl |
| 181247 | 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 2/23/25. |
2232552.cif 2232552.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. |
2232552.cif 2232552.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2232552.cif 2232552.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232552.cif 2232552.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. | 2232552.cif 2232552.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232552.cif 2232552.hkl |
| 31421 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232552 via cif-deposit CGI script. |
2232552.cif |
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Users of the data should acknowledge the original authors of the
structural data.