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Information card for entry 7217297
Preview
Coordinates | 7217297.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 7'-Amino-1'<i>H</i>-spiro[cycloheptane-1,2'-pyrimido[4,5-<i>d</i>]pyrimidin]- 4'(3'<i>H</i>)-one |
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Formula | C12 H17 N5 O |
Calculated formula | C12 H17 N5 O |
SMILES | O=C1NC2(Nc3nc(ncc13)N)CCCCCC2 |
Title of publication | One-pot NHC-Assisted Access to 2,3-Dihydropyrimido[4,5-d]pyrimidin-4(1H)-ones |
Authors of publication | Liu, Mingxing; Li, Jiarong; Chen, Shu; Huang, Danfei; Chai, Hongxing; Zhang, Qi; Shi, Daxin |
Journal of publication | RSC Advances |
Year of publication | 2014 |
a | 10.798 ± 0.003 Å |
b | 10.365 ± 0.003 Å |
c | 11.341 ± 0.003 Å |
α | 90° |
β | 110.287 ± 0.004° |
γ | 90° |
Cell volume | 1190.6 ± 0.6 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0585 |
Residual factor for significantly intense reflections | 0.0544 |
Weighted residual factors for significantly intense reflections | 0.1263 |
Weighted residual factors for all reflections included in the refinement | 0.1291 |
Goodness-of-fit parameter for all reflections included in the refinement | 1 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
180503 (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 7/21/72. |
7217297.cif |
121060 | 2014-08-01 | cif/ Adding structures of 7217297 via cif-deposit CGI script. |
7217297.cif |
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Users of the data should acknowledge the original authors of the
structural data.