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Information card for entry 2239321
Preview
| Coordinates | 2239321.cif |
|---|---|
| Structure factors | 2239321.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1'-Allyl-1-(3,4-dimethylbenzoyl)-2-(4-methyl-1,3-thiazol-5-yl)-1,2,5,6,7,7a-hexahydrospiro[pyrrolizine-3,3'-indolin]-2'-one |
|---|---|
| Formula | C30 H31 N3 O2 S |
| Calculated formula | C30 H31 N3 O2 S |
| SMILES | c12ccccc1[C@]1(C(=O)N2CC=C)[C@@H]([C@H]([C@@H]2CCCN12)c1c(ncs1)C)C(=O)c1ccc(c(c1)C)C.c12ccccc1[C@@]1(C(=O)N2CC=C)[C@H]([C@@H]([C@H]2CCCN12)c1c(ncs1)C)C(=O)c1ccc(c(c1)C)C |
| Title of publication | 1'-Allyl-1-(3,4-dimethylbenzoyl)-2-(4-methyl-1,3-thiazol-5-yl)-1,2,5,6,7,7a-hexahydrospiro[pyrrolizine-3,3'-indolin]-2'-one |
| Authors of publication | Karthikeyan, V.; Ramkumar, V.; Karunakaran, R. Joel |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 5 |
| Pages of publication | o541 - o542 |
| a | 14.5718 ± 0.0004 Å |
| b | 9.7218 ± 0.0002 Å |
| c | 18.2609 ± 0.0005 Å |
| α | 90° |
| β | 94.604 ± 0.001° |
| γ | 90° |
| Cell volume | 2578.57 ± 0.11 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0521 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0986 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181893 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/93. |
2239321.cif 2239321.hkl |
| 181312 | 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 2/23/93. |
2239321.cif 2239321.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. |
2239321.cif 2239321.hkl |
| 109449 | 2014-04-13 | cif/ hkl/ Adding structures of 2239321 via cif-deposit CGI script. |
2239321.cif 2239321.hkl |
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Users of the data should acknowledge the original authors of the
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