Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1503403
Preview
| Coordinates | 1503403.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 N O6 S |
|---|---|
| Calculated formula | C16 H17 N O6 S |
| SMILES | S(=O)(=O)(OC1=C(C(=O)CCC1)C1(O)c2ccccc2N(C1=O)C)C |
| Title of publication | Multicomponent reaction discovery: three-component synthesis of spirooxindoles. |
| Authors of publication | Liang, Bo; Kalidindi, Srinivas; Porco, Jr, John A; Stephenson, Corey R. J. |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 3 |
| Pages of publication | 572 - 575 |
| a | 9.1725 ± 0.0004 Å |
| b | 9.2077 ± 0.0004 Å |
| c | 9.964 ± 0.0004 Å |
| α | 98.295 ± 0.002° |
| β | 101.709 ± 0.002° |
| γ | 106.97 ± 0.002° |
| Cell volume | 769.31 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0455 |
| Residual factor for significantly intense reflections | 0.0369 |
| Weighted residual factors for significantly intense reflections | 0.0951 |
| Weighted residual factors for all reflections included in the refinement | 0.1006 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
1503403.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. |
1503403.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503403.cif |
| 37276 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503403 via cif-deposit CGI script. |
1503403.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.