Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2018183
Preview
| Coordinates | 2018183.cif |
|---|---|
| Structure factors | 2018183.hkl |
| Original IUCr paper | HTML |
| Chemical name | (±)-methyl 3-<i>exo</i>,6-<i>exo</i>-dibromo-7-(diphenylmethylidene)-5-<i>endo</i>- hydroxy-3-<i>endo</i>-nitrobicyclo[2.2.1]heptane-2-<i>exo</i>-carboxylate |
|---|---|
| Formula | C22 H19 Br2 N O5 |
| Calculated formula | C22 H19 Br2 N O5 |
| Title of publication | Extensive hydrogen and halogen bonding, and absence of intramolecular hydrogen bonding between alcohol and nitro groups in a series of <i>endo</i>-nitronorbornanol compounds |
| Authors of publication | Lemmerer, Andreas; Michael, Joseph P. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o288 - o293 |
| a | 15.8724 ± 0.0008 Å |
| b | 9.0341 ± 0.0004 Å |
| c | 15.0064 ± 0.0007 Å |
| α | 90° |
| β | 98.219 ± 0.002° |
| γ | 90° |
| Cell volume | 2129.71 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| 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 | 0.0734 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.0511 |
| Weighted residual factors for all reflections included in the refinement | 0.0572 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.816 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180850 (current) | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/81. |
2018183.cif 2018183.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018183.cif 2018183.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018183.cif 2018183.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018183.cif 2018183.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2018183.cif 2018183.hkl |
| 26995 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2018180, 2018181, 2018182, 2018183, 2018184 via cif-deposit CGI script. |
2018183.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.