Crystallography Open Database

Information card for entry 4037317

Preview

Coordinates	4037317.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	diethyl (2-amino-4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phosphonate
Formula	C10 H14 Cl N4 O3 P
Calculated formula	C10 H14 Cl N4 O3 P
Title of publication	C-H Phosphonation of Pyrrolopyrimidines: Synthesis of Substituted 7- and 9-Deazapurine-8-phosphonate Derivatives.
Authors of publication	Sabat, Nazarii; Poštová Slavětínská, Lenka; Klepetářová, Blanka; Hocek, Michal
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	19
Pages of publication	9507 - 9514
a	8.221 ± 0.003 Å
b	10.018 ± 0.003 Å
c	10.186 ± 0.004 Å
α	113.6 ± 0.02°
β	94.47 ± 0.03°
γ	109.16 ± 0.02°
Cell volume	704.6 ± 0.5 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for all reflections	0.1069
Weighted residual factors for significantly intense reflections	0.0553
Weighted residual factors for all reflections included in the refinement	0.0553
Goodness-of-fit parameter for all reflections included in the refinement	1.1363
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
235941 (current)	2019-11-24	cif/ Adding structures of 4037317 via cif-deposit CGI script.	4037317.cif