Crystallography Open Database

Information card for entry 1550452

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Structure parameters

Formula	C20 H23 Cl N6 O S
Calculated formula	C20 H23 Cl N6 O S
Title of publication	Microbatch under-oil salt screening of organic cations: single-crystal growth of active pharmaceutical ingredients
Authors of publication	Babor, Martin; Nievergelt, Philipp P.; Čejka, Jan; Zvoníček, Vít; Spingler, Bernhard
Journal of publication	IUCrJ
Year of publication	2019
Journal volume	6
Journal issue	1
Pages of publication	145 - 151
a	12.1482 ± 0.0002 Å
b	13.1848 ± 0.0002 Å
c	13.8251 ± 0.00017 Å
α	90.263 ± 0.0012°
β	90.218 ± 0.0012°
γ	108.005 ± 0.0015°
Cell volume	2105.9 ± 0.06 Å³
Cell temperature	159.99 ± 0.1 K
Ambient diffraction temperature	159.99 ± 0.1 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	0.0599
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1344
Weighted residual factors for all reflections included in the refinement	0.1358
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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