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Information card for entry 2020297
Preview
Coordinates | 2020297.cif |
---|---|
Structure factors | 2020297.hkl |
Original IUCr paper | HTML |
Chemical name | (6<i>RS</i>)-4-Chloro-8-methoxy-6,11-dimethyl-2-phenyl-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepine |
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Formula | C21 H20 Cl N3 O |
Calculated formula | C21 H20 Cl N3 O |
SMILES | n1c(nc(Cl)c2CC(c3cc(ccc3N(c12)C)OC)C)c1ccccc1 |
Title of publication | Five closely related 4-chloro-6,11-dihydro-5<i>H</i>-benzo[<i>b</i>]pyrimido[5,4-<i>f</i>]azepines: similar molecular structures but different supramolecular assemblies |
Authors of publication | Acosta, Lina M.; Jurado, Jorge; Palma, Alirio; Cobo, Justo; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2015 |
Journal volume | 71 |
Journal issue | 12 |
a | 13.9431 ± 0.0008 Å |
b | 9.2078 ± 0.001 Å |
c | 14.802 ± 0.004 Å |
α | 90° |
β | 106.521 ± 0.008° |
γ | 90° |
Cell volume | 1821.9 ± 0.5 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 5 |
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 | 0.1115 |
Residual factor for significantly intense reflections | 0.057 |
Weighted residual factors for significantly intense reflections | 0.0991 |
Weighted residual factors for all reflections included in the refinement | 0.1197 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181872 (current) | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020297.cif 2020297.hkl |
170285 | 2015-11-14 | cif/ hkl/ Adding structures of 2020294, 2020295, 2020296, 2020297 via cif-deposit CGI script. |
2020297.cif 2020297.hkl |
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Users of the data should acknowledge the original authors of the
structural data.