Crystallography Open Database

Information card for entry 7217297

Preview

Coordinates	7217297.cif
Original paper (by DOI)	HTML

Structure parameters

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
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 F_obs	No

Version history

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