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Information card for entry 4025892
Preview
| Coordinates | 4025892.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1-phenylprop-2-yn-1-one |
|---|---|
| Formula | C18 H13 N3 O |
| Calculated formula | C18 H13 N3 O |
| SMILES | O=C(C#Cc1nnn(c1)Cc1ccccc1)c1ccccc1 |
| Title of publication | Reactions of Terminal Polyynes with Benzyl Azide |
| Authors of publication | Thanh Luu; Boris J. Medos; Erin R. Graham; Danielle M. Vallee; Robert McDonald; Michael J. Ferguson; Rik R. Tykwinski |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2010 |
| Journal volume | 75 |
| Pages of publication | 8498 - 8507 |
| a | 7.8486 ± 0.0008 Å |
| b | 8.8827 ± 0.0009 Å |
| c | 12.1321 ± 0.0013 Å |
| α | 70.6508 ± 0.0019° |
| β | 79.5467 ± 0.0019° |
| γ | 68.0695 ± 0.0019° |
| Cell volume | 738.68 ± 0.13 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0771 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1029 |
| Weighted residual factors for all reflections included in the refinement | 0.1208 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4025892.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4025892.cif |
| 178437 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/58. |
4025892.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4025892.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4025892.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4025892.cif |
| 11697 | 2011-02-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4025892 via cif-deposit CGI script. |
4025892.cif |
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Users of the data should acknowledge the original authors of the
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