Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2300627
Preview
| Coordinates | 2300627.cif |
|---|---|
| Structure factors | 2300627.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H36 N2 O7 S |
|---|---|
| Calculated formula | C32 H36 N2 O7 S |
| Title of publication | <i>CrystalCMP</i>: an easy-to-use tool for fast comparison of molecular packing |
| Authors of publication | Rohlíček, Jan; Skořepová, Eliška; Babor, Martin; Čejka, Jan |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2016 |
| Journal volume | 49 |
| Journal issue | 6 |
| Pages of publication | 2172 - 2183 |
| a | 14.2061 ± 0.0004 Å |
| b | 12.6581 ± 0.0003 Å |
| c | 17.5097 ± 0.0004 Å |
| α | 90° |
| β | 113.36 ± 0.003° |
| γ | 90° |
| Cell volume | 2890.55 ± 0.14 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 190 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 5 |
| 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for all reflections | 0.1125 |
| Weighted residual factors for significantly intense reflections | 0.0982 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9347 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301808 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/30 Each referenced PubChem compound corresponds to the full crystal structure. |
2300627.cif 2300627.hkl |
| 188929 | 2016-12-06 | cif/ hkl/ Adding structures of 2300624, 2300625, 2300626, 2300627, 2300628 via cif-deposit CGI script. |
2300627.cif 2300627.hkl |
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.