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Information card for entry 1502242
Preview
| Coordinates | 1502242.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H23 N O3 |
|---|---|
| Calculated formula | C20 H23 N O3 |
| SMILES | c12ccccc1c1c([C@]3(C(=O)[C@H](CCC3)C1(C)C)C(=O)OC)n2C.c12ccccc1c1c([C@@]3(C(=O)[C@@H](CCC3)C1(C)C)C(=O)OC)n2C |
| Title of publication | Directed oxidative cyclizations to C2- or C4-positions of indole: efficient construction of the bicyclo[4.3.1]decane core of welwitindolinones. |
| Authors of publication | Bhat, Vikram; Mackay, James A.; Rawal, Viresh H. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 12 |
| Pages of publication | 3214 - 3217 |
| a | 10.639 ± 0.003 Å |
| b | 15.23 ± 0.003 Å |
| c | 10.594 ± 0.002 Å |
| α | 90° |
| β | 107.204 ± 0.004° |
| γ | 90° |
| Cell volume | 1639.8 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0348 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.075 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1502242.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. |
1502242.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502242.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502242.cif |
| 35550 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502242 via cif-deposit CGI script. |
1502242.cif |
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