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Information card for entry 2021775
Preview
Coordinates | 2021775.cif |
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Structure factors | 2021775.hkl |
Original IUCr paper | HTML |
Chemical name | 6-Methoxy-<i>N</i>^5^-(4-methoxybenzyl)-4-[2-(4-methoxyphenyl)-1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl]pyrimidine-2,5-diamine |
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Formula | C27 H26 N6 O3 |
Calculated formula | C27 H26 N6 O3 |
SMILES | n1c(nc(c(c1OC)NCc1ccc(cc1)OC)n1c(nc2ccccc12)c1ccc(cc1)OC)N |
Title of publication | A concise and efficient synthesis of amino-substituted (1<i>H</i>-benzo[<i>d</i>]imidazol-1-yl)pyrimidine hybrids: synthetic sequence and the molecular and supramolecular structures of six examples |
Authors of publication | Vicentes, Daniel E.; Rodríguez, Ricaurte; Ochoa, Patricia; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2019 |
Journal volume | 75 |
Journal issue | 10 |
a | 15.8911 ± 0.0013 Å |
b | 9.6209 ± 0.0007 Å |
c | 15.9244 ± 0.0011 Å |
α | 90° |
β | 91.581 ± 0.003° |
γ | 90° |
Cell volume | 2433.7 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0606 |
Residual factor for significantly intense reflections | 0.0508 |
Weighted residual factors for significantly intense reflections | 0.1227 |
Weighted residual factors for all reflections included in the refinement | 0.1284 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
218867 (current) | 2019-09-26 | cif/ hkl/ Adding structures of 2021774, 2021775, 2021776, 2021777, 2021778, 2021779 via cif-deposit CGI script. |
2021775.cif 2021775.hkl |
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Users of the data should acknowledge the original authors of the
structural data.