Crystallography Open Database

Information card for entry 7242886

Preview

Coordinates	7242886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H52 N2 O4
Calculated formula	C63 H52 N2 O4
SMILES	[O-]c1c(c2c3c(ccc2O)cccc3)c2ccccc2cc1.Oc1c(c2c3c(ccc2O)cccc3)c2c(cc1)cccc2.[NH+](=C(N[C@H](c1ccccc1)C)c1ccccc1)[C@H](c1ccccc1)C
Title of publication	Direct enantioseparation of axially chiral 1,1′-biaryl-2,2′-diols using amidine-based resolving agents
Authors of publication	Kodama, Koichi; Takase, Fusato; Hirose, Takuji
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	30
Pages of publication	18162 - 18170
a	10.0606 ± 0.0015 Å
b	20.736 ± 0.003 Å
c	22.81 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4758.5 ± 1.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0797
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0754
Weighted residual factors for all reflections included in the refinement	0.0858
Goodness-of-fit parameter for all reflections included in the refinement	0.794
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
265356 (current)	2021-05-20	cif/ Adding structures of 7242886, 7242887, 7242888 via cif-deposit CGI script.	7242886.cif