Crystallography Open Database

Information card for entry 2311117

Preview

Coordinates	2311117.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	9-[3-(Dimethylamino)propyl]-10,10-dimethyl-9,10-dihydroanthracen-9-ol
Formula	C21 H27 N O
Calculated formula	C21 H27 N O
SMILES	OC1(c2ccccc2C(C)(C)c2ccccc12)CCCN(C)C
Title of publication	9-[3-(Dimethyl-amino)-prop-yl]-10,10-dimethyl-9,10-dihydro-anthracen-9-ol.
Authors of publication	Kaur, Manpreet; Butcher, Ray J.; Akkurt, Mehmet; Yathirajan, H. S.; Nagaraj, B.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 2
Pages of publication	o175
a	11.79596 ± 0.00009 Å
b	9.17559 ± 0.00007 Å
c	16.75788 ± 0.00013 Å
α	90°
β	92.2372 ± 0.0007°
γ	90°
Cell volume	1812.4 ± 0.02 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0337
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.057
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
245589 (current)	2019-12-25	cif/ Adding structures of 2311117 via cif-deposit CGI script.	2311117.cif