Crystallography Open Database

Information card for entry 4515136

Preview

Coordinates	4515136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H42 O2
Calculated formula	C40 H42 O2
SMILES	c1(cccc2ccccc12)C(c1cccc2ccccc12)O[C@@H]1[C@@]2([C@@H](CC1)[C@H]1[C@H](CC2)[C@@]2(C(=CC(=O)CC2)CC1)C)C
Title of publication	Optical Activity and Helicity Enhancement of Highly Sensitive Dinaphthylmethane-Based Stereodynamic Probes for Secondary Alcohols.
Authors of publication	Mądry, Tomasz; Czapik, Agnieszka; Kwit, Marcin
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	2
Pages of publication	3244 - 3256
a	7.88777 ± 0.00011 Å
b	15.4336 ± 0.0002 Å
c	24.6842 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3004.97 ± 0.08 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	3
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	0.0441
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.1035
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
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
220248 (current)	2019-10-28	cif/ Adding structures of 4515134, 4515135, 4515136, 4515137, 4515138 via cif-deposit CGI script.	4515136.cif