Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2017797
Preview
| Coordinates | 2017797.cif |
|---|---|
| Structure factors | 2017797.hkl |
| Original IUCr paper | HTML |
| Chemical name | (5a<i>R</i>*,11b<i>R</i>*)-9-methoxy-3,8,11b-trimethyl- 5,6,7,11b-tetrahydro-1<i>H</i>-pentaleno[1,6a-<i>a</i>]naphthalen- 4(2<i>H</i>)-one |
|---|---|
| Formula | C20 H24 O2 |
| Calculated formula | C20 H24 O2 |
| SMILES | O=C1C(=C2CC[C@]3([C@]2(C1)CCc1c(c(OC)ccc31)C)C)C.O=C1C(=C2CC[C@@]3([C@@]2(C1)CCc1c(c(OC)ccc31)C)C)C |
| Title of publication | A tetrahydropentaleno[1,6a-<i>a</i>]naphthalen-4(2<i>H</i>)-one of defined relative stereochemistry for use towards Agariblazeispirol C |
| Authors of publication | Kennedy, Alan R.; Kerr, William J.; Paterson, Laura C.; Sutherland, Andrew |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | o473 - o474 |
| a | 10.4995 ± 0.0004 Å |
| b | 15.4913 ± 0.0005 Å |
| c | 9.8227 ± 0.0003 Å |
| α | 90° |
| β | 101.117 ± 0.003° |
| γ | 90° |
| Cell volume | 1567.69 ± 0.09 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0865 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.091 |
| Weighted residual factors for all reflections included in the refinement | 0.1 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180846 (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 2/01/77. |
2017797.cif 2017797.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2017797.cif 2017797.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017797.cif 2017797.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. | 2017797.cif 2017797.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017797.cif 2017797.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2017797.cif 2017797.hkl |
| 4105 | 2010-12-16 | ../uploads/cif-deposit/cod/cif Adding structures of 2017797 via cif-deposit CGI script. |
2017797.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.