Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240862
Preview
| Coordinates | 2240862.cif |
|---|---|
| Structure factors | 2240862.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-3^2^,3^2^-Dimethyl-2^7^-nitro-2^5^,2^6^,2^7^,2^7a^,3^3a^,3^5^,3^6^,3^6a^-octahydro-2^1^<i>H</i>,2^3^<i>H</i>,6^1^<i>H</i>-4,9-dioxa-2(5,6)-pyrrolo[1,2-<i>c</i>]thiazola-6(4,1)-triazola-3(5,6)-furo[2,3-<i>d</i>][1,3]dioxola-1(1,2)-benzenacyclononaphane |
|---|---|
| Formula | C24 H29 N5 O7 S |
| Calculated formula | C24 H29 N5 O7 S |
| SMILES | S1CN2[C@H]3c4c(OCCn5nnc(CO[C@H]6[C@H](O[C@@H]7OC(O[C@H]67)(C)C)[C@H]3[C@H](N(=O)=O)[C@@H]2C1)c5)cccc4 |
| Title of publication | Crystal structures of two triazola-dioxola-benzenacyclononaphanes |
| Authors of publication | Viswanathan, Vijayan; Rao, Naga Siva; Raghunathan, Raghavachary; Velmurugan, Devadasan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | 827 - 831 |
| a | 8.756 ± 0.005 Å |
| b | 10.811 ± 0.005 Å |
| c | 13.569 ± 0.005 Å |
| α | 90° |
| β | 101.122 ± 0.005° |
| γ | 90° |
| Cell volume | 1260.3 ± 1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.1029 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240862.cif 2240862.hkl |
| 139606 | 2015-06-25 | cif/ hkl/ Adding structures of 2240861, 2240862 via cif-deposit CGI script. |
2240862.cif 2240862.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.