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Information card for entry 7204184
Preview
| Coordinates | 7204184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C14 H17 N O2 |
|---|---|
| Calculated formula | C14 H17 N O2 |
| SMILES | N12C(=O)CC[C@@]1(C)c1ccccc1C[C@H]2CO |
| Title of publication | Stereoselective synthesis of the pyrroloisoquinoline ring system |
| Authors of publication | Allin, Steven M.; James, Stella L.; Martin, William P.; Smith, Timothy A. D.; Elsegood, Mark R. J. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 1 |
| Year of publication | 2001 |
| Journal issue | 22 |
| Pages of publication | 3029 |
| a | 7.715 ± 0.0006 Å |
| b | 8.0282 ± 0.0006 Å |
| c | 10.0287 ± 0.0008 Å |
| α | 90° |
| β | 109.876 ± 0.002° |
| γ | 90° |
| Cell volume | 584.15 ± 0.08 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.031 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0799 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7204184.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7204184.cif |
| 202017 | 2017-10-14 | cif/ Marking COD entries in range 7 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
7204184.cif |
| 180372 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/41. |
7204184.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7204184.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7204184.cif |
| 3890 | 2010-12-07 | cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/. |
7204184.cif |
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Users of the data should acknowledge the original authors of the
structural data.