Crystallography Open Database

Information card for entry 1562346

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Structure parameters

Chemical name	[2,5-Bis(dipropylamino)-4-(hydroxymethyl)phenyl]methanol
Formula	C20 H36 N2 O2
Calculated formula	C20 H36 N2 O2
SMILES	c1(c(N(CCC)CCC)cc(c(c1)N(CCC)CCC)CO)CO
Title of publication	[2,5-Bis(dipropylamino)-4-(hydroxymethyl)phenyl]methanol
Authors of publication	Schmitt, Volker; Holzmann, Gideon; Schollmeyer, Dieter; Detert, Heiner
Journal of publication	IUCrData
Year of publication	2021
Journal volume	6
Journal issue	4
Pages of publication	x210443
a	8.2294 ± 0.0004 Å
b	8.4573 ± 0.0005 Å
c	14.0115 ± 0.0007 Å
α	90°
β	93.974 ± 0.004°
γ	90°
Cell volume	972.83 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0519
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1046
Weighted residual factors for all reflections included in the refinement	0.1119
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
264757 (current)	2021-05-01	cif/ hkl/ Adding structures of 1562346 via cif-deposit CGI script.	1562346.cif 1562346.hkl