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Information card for entry 7217169
Preview
| Coordinates | 7217169.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | (1'S,2'S,3S,7a'S)-1'-(4-nitrophenyl)-2'-(4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)-1',2',5',6',7',7a'-hexahydrospiro[indoline-3,3'-pyrrolizin]-2-one |
|---|---|
| Formula | C34 H27 N5 O4 |
| Calculated formula | C34 H27 N5 O4 |
| SMILES | c1(=O)c2ccccc2nc([C@@H]2[C@@H](c3ccc(cc3)N(=O)=O)[C@@H]3CCCN3[C@@]32c2ccccc2NC3=O)n1c1ccccc1.c1(=O)c2ccccc2nc([C@H]2[C@H](c3ccc(cc3)N(=O)=O)[C@H]3CCCN3[C@]32c2ccccc2NC3=O)n1c1ccccc1 |
| Title of publication | Regio- and stereoselective synthesis of novel spiropyrrolidines through 1,3-dipolar cycloaddition reactions of azomethine ylides and 2-styrylquinazolin-4(3H)-ones |
| Authors of publication | Maurya, Ram Awatar; Nayak, Ranjita; Reddy, Narsihma; Kapure, Jeevak; Nanubolu, Jagadeesh Babu; Singarapu, Kiran Kumar; Ajitha, M.; Kamal, Ahmed |
| Journal of publication | RSC Advances |
| Year of publication | 2014 |
| a | 15.9316 ± 0.0013 Å |
| b | 11.8821 ± 0.001 Å |
| c | 15.2579 ± 0.0012 Å |
| α | 90° |
| β | 103.574 ± 0.001° |
| γ | 90° |
| Cell volume | 2807.7 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0453 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0979 |
| Weighted residual factors for all reflections included in the refinement | 0.1039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180502 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/71. |
7217169.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7217169.cif |
| 120551 | 2014-07-18 | cif/ Adding structures of 7217169 via cif-deposit CGI script. |
7217169.cif |
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