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Information card for entry 1502216
Preview
| Coordinates | 1502216.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 N O5 |
|---|---|
| Calculated formula | C23 H21 N O5 |
| SMILES | O1C(OC2=C([C@@]3(O[C@@H](C2)c2ccccc2)c2c(N(C3=O)C)cccc2)C1=O)(C)C.O1C(OC2=C([C@]3(O[C@H](C2)c2ccccc2)c2c(N(C3=O)C)cccc2)C1=O)(C)C |
| Title of publication | Highly stereoselective Brønsted acid catalyzed synthesis of spirooxindole pyrans. |
| Authors of publication | Wang, Jingqi; Crane, Erika A.; Scheidt, Karl A. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3086 - 3089 |
| a | 9.2743 ± 0.0002 Å |
| b | 20.2718 ± 0.0004 Å |
| c | 10.6622 ± 0.0002 Å |
| α | 90° |
| β | 90.193 ± 0.001° |
| γ | 90° |
| Cell volume | 2004.55 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.1016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.728 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1502216.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502216.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502216.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502216.cif |
| 35525 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502216 via cif-deposit CGI script. |
1502216.cif |
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