Crystallography Open Database

Information card for entry 2242053

2242052 << 2242053 >> 2242054

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Structure parameters

Chemical name	2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-fluorophenyl)acetamide
Formula	C12 H12 F N5 O S
Calculated formula	C12 H12 F N5 O S
SMILES	c1(ccc(cc1)NC(=O)CSc1nc(cc(n1)N)N)F
Title of publication	Crystal structures of 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(naphthalen-1-yl)acetamide and 2-[(4,6-diaminopyrimidin-2-yl)sulfanyl]-<i>N</i>-(4-fluorophenyl)acetamide
Authors of publication	Subasri, S.; Kumar, Timiri Ajay; Sinha, Barij Nayan; Jayaprakash, Venkatesan; Viswanathan, Vijayan; Velmurugan, Devadasan
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	2
Pages of publication	306 - 309
a	21.7358 ± 0.0007 Å
b	7.3726 ± 0.0003 Å
c	8.4487 ± 0.0003 Å
α	90°
β	93.092 ± 0.001°
γ	90°
Cell volume	1351.93 ± 0.09 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0443
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
193927 (current)	2017-03-05	cif/ hkl/ Adding structures of 2242052, 2242053 via cif-deposit CGI script.	2242053.cif 2242053.hkl