Crystallography Open Database

Information card for entry 1556186

Preview

Coordinates	1556186.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H40 Cl N5 O2
Calculated formula	C37 H40 Cl N5 O2
SMILES	[Cl-].O1[C@H]2C([NH+]=C(NC)NC([C@@H]2OC1(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
Title of publication	Development of tartaric acid derived chiral guanidines and their application to catalytic enantioselective α-hydroxylation of β-dicarbonyl compounds.
Authors of publication	Zou, Liwei; Wang, Baomin; Mu, Hongfang; Zhang, Huanrui; Song, Yuming; Qu, Jingping
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	12
Pages of publication	3106 - 3109
a	9.439 ± 0.007 Å
b	13.768 ± 0.01 Å
c	26.584 ± 0.019 Å
α	90°
β	90°
γ	90°
Cell volume	3455 ± 4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1131
Residual factor for significantly intense reflections	0.0601
Weighted residual factors for significantly intense reflections	0.1389
Weighted residual factors for all reflections included in the refinement	0.1577
Goodness-of-fit parameter for all reflections included in the refinement	1
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
243540 (current)	2019-11-26	cif/ Adding structures of 1556186 via cif-deposit CGI script.	1556186.cif