Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1504460
Preview
| Coordinates | 1504460.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | Nigellidine sulphate |
|---|---|
| Chemical name | 11-(4-hydroxyphenyl)-3-methyl-6,7,8,9-tetrahydropyridazino [1,2-a]indazol-10-ium-1-yl sulfate |
| Formula | C18 H18 N2 O5 S |
| Calculated formula | C18 H18 N2 O5 S |
| SMILES | S(=O)(=O)(Oc1cc(cc2c1c(c1ccc(cc1)O)[n+]1CCCCn21)C)[O-] |
| Title of publication | Nigellidine-4-O-sulfite, the first sulfated indazole-type alkaloid from the seeds of Nigella sativa |
| Authors of publication | Ali, Zulfiqar; Ferreira, Daneel; Carvalho, Paulo; Avery, Mitchell A.; Khan, Ikhlas A. |
| Journal of publication | Journal of natural products |
| Year of publication | 2008 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | 1111 - 1112 |
| a | 8.6602 ± 0.0004 Å |
| b | 10.0129 ± 0.0004 Å |
| c | 10.7964 ± 0.0004 Å |
| α | 73.781 ± 0.002° |
| β | 68.704 ± 0.003° |
| γ | 72.799 ± 0.002° |
| Cell volume | 817.57 ± 0.06 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0354 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0894 |
| Weighted residual factors for all reflections included in the refinement | 0.0906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504460.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. |
1504460.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1504460.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504460.cif |
| 42079 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504460 via cif-deposit CGI script. |
1504460.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.