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Information card for entry 4029444
Preview
| Coordinates | 4029444.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H25 N3 O4 S |
|---|---|
| Calculated formula | C19 H25 N3 O4 S |
| SMILES | O(c1cc([nH+]c1=Cc1[nH]c(c(c1C)CC)C)c1[nH]ccc1)C.O=S(=O)([O-])C |
| Title of publication | Conformational analysis of a model synthetic prodiginine. |
| Authors of publication | García-Valverde, María; Alfonso, Ignacio; Quiñonero, David; Quesada, Roberto |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2012 |
| Journal volume | 77 |
| Journal issue | 15 |
| Pages of publication | 6538 - 6544 |
| a | 9.5644 ± 0.0009 Å |
| b | 10.5005 ± 0.001 Å |
| c | 19.778 ± 0.0019 Å |
| α | 83.838 ± 0.002° |
| β | 86.955 ± 0.002° |
| γ | 89.422 ± 0.002° |
| Cell volume | 1972 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1151 |
| Residual factor for significantly intense reflections | 0.0644 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.1728 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 4027351 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 287519 (current) | 2023-11-10 | cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46 |
4029444.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4029444.cif |
| 169182 | 2015-10-18 | cif/4: Fixing Z values and formulae |
4029444.cif |
| 113642 | 2014-05-13 | cif/ Adding structures of 4029444 via cif-deposit CGI script. |
4029444.cif |
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Users of the data should acknowledge the original authors of the
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