Crystallography Open Database

Information card for entry 2311713

Preview

Coordinates	2311713.cif
Original IUCr paper	HTML

Structure parameters

Formula	C22 H22 F N9 O2
Calculated formula	C22 H22 F N9 O2
SMILES	c1(ccccc1Cn1c2c(cccn2)c(c2nc(c(c(n2)N)N(C)C(=O)OC)N)n1)F.C(#N)C
Title of publication	Comparison of the crystal structures and thermochemistry of a novel soluble guanylate cyclase stimulator riociguat and its solvates.
Authors of publication	Zhou, Xinbo; Hu, Xiurong; Gu, Jianming; Zhu, Jianrong
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	891 - 898
a	8.4657 ± 0.0005 Å
b	11.4408 ± 0.0008 Å
c	13.1812 ± 0.0009 Å
α	112.419 ± 0.002°
β	90.914 ± 0.003°
γ	93.446 ± 0.002°
Cell volume	1176.99 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0936
Residual factor for significantly intense reflections	0.0544
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
246092 (current)	2019-12-26	cif/ Adding structures of 2311712, 2311713, 2311714, 2311715 via cif-deposit CGI script.	2311713.cif