Crystallography Open Database

Information card for entry 1550440

Preview

Coordinates	1550440.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H15 Cl N2 O
Calculated formula	C7 H15 Cl N2 O
SMILES	N#CC[C@@H](O)C[N+](C)(C)C.N#CC[C@H](O)C[N+](C)(C)C.N#CC[C@H](O)C[N+](C)(C)C.[Cl-].[Cl-].[Cl-]
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	7.2588 ± 0.0003 Å
b	8.9399 ± 0.0004 Å
c	22.7927 ± 0.0009 Å
α	90°
β	95.818 ± 0.004°
γ	90°
Cell volume	1471.47 ± 0.11 Å³
Cell temperature	183 K
Ambient diffraction temperature	183 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0735
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for all reflections	0.1277
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1277
Goodness-of-fit parameter for all reflections included in the refinement	0.9968
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
213007 (current)	2019-01-12	cif/ Adding structures of 1550440, 1550441, 1550442, 1550443, 1550444, 1550445, 1550446, 1550447, 1550448, 1550449, 1550450, 1550451, 1550452, 1550453, 1550454, 1550455, 1550456, 1550457 via cif-deposit CGI script.	1550440.cif