Crystallography Open Database

Information card for entry 4515135

Preview

Coordinates	4515135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H60 O
Calculated formula	C48 H60 O
SMILES	c1(cccc2ccccc12)C(c1cccc2ccccc12)O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)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	11.0028 ± 0.0002 Å
b	6.94336 ± 0.00016 Å
c	25.5705 ± 0.0005 Å
α	90°
β	99.503 ± 0.002°
γ	90°
Cell volume	1926.69 ± 0.07 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.043
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	4515135.cif