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Information card for entry 7217072
Preview
| Coordinates | 7217072.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H13 Cl N4 O |
|---|---|
| Calculated formula | C15 H13 Cl N4 O |
| SMILES | Clc1cccc(c1)c1c(c[nH]c1)c1nc(nc(OC)c1)N |
| Title of publication | Convenient one-pot multicomponent strategy for the synthesis of 6-pyrrolylpyrimidines |
| Authors of publication | Dhanalakshmi, Pandi; Shanmugam, Sivakumar |
| Journal of publication | RSC Advances |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 56 |
| Pages of publication | 29493 |
| a | 7.5528 ± 0.0003 Å |
| b | 12.8145 ± 0.0004 Å |
| c | 28.2258 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2731.84 ± 0.16 Å3 |
| Cell temperature | 112 ± 4 K |
| Ambient diffraction temperature | 112 ± 4 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.0977 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180501 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70. |
7217072.cif |
| 132410 | 2015-02-25 | cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ | perl -ne 'print $1."\n" if /\b(\d{7})\s*$/' \ | codid2file \ | xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s*? ( \n ; \s*? \n ; | '\'' \s* '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse' |
7217072.cif |
| 119622 | 2014-07-08 | cif/ Adding structures of 7217072 via cif-deposit CGI script. |
7217072.cif |
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Users of the data should acknowledge the original authors of the
structural data.