Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8101704
Preview
| Coordinates | 8101704.cif |
|---|
| Chemical name | 17-(cyclopropylmethyl)-6,7-didehydro-4,5α-epoxy-3-hydroxy-14β-(3- phenylpropyloxy)indolo[2,3:6,7]morphinan hydroiodide |
|---|---|
| Formula | C35 H37 I N2 O3 |
| Calculated formula | C35 H37 I N2 O3 |
| SMILES | [I-].Oc1ccc2C[C@H]3[NH+](CC[C@@]45[C@@H](Oc1c24)c1[nH]c2ccccc2c1C[C@@]35OCCCc1ccccc1)CC1CC1 |
| Title of publication | Crystal structure of 17-(cyclopropylmethyl)-6,7-didehydro-4,5α- epoxy-3-hydroxy-14β-(3-phenylpropyloxy)indolo[2,3:6,7]morphinan hydroiodide, (C~35~H~37~N~2~O~3~)I |
| Authors of publication | F. Schüllner; G. Laus; K. Wurst; H. Schmidhammer |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 1 |
| Pages of publication | 77 - 78 |
| a | 9.8202 ± 0.0003 Å |
| b | 8.4511 ± 0.0004 Å |
| c | 18.0106 ± 0.0007 Å |
| α | 90° |
| β | 96.528 ± 0.002° |
| γ | 90° |
| Cell volume | 1485.04 ± 0.1 Å3 |
| Cell temperature | 233 ± 2 K |
| Ambient diffraction temperature | 233 ± 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 | 0.0337 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0659 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 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 8. |
8101704.cif |
| 107925 | 2014-03-23 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101704.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101704.cif |
| 12443 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101704 via cif-deposit CGI script. |
8101704.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.