Crystallography Open Database

Information card for entry 1571361

Preview

Coordinates	1571361.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36.25 H42 N9 O4.5
Calculated formula	C36.25 H41 N9 O4.5
Title of publication	<i>De novo</i> synthesis of inherently chiral heteracalix[4]aromatics from enantioselective macrocyclization enabled by chiral phosphoric acid-catalyzed intramolecular S<sub>N</sub>Ar reaction.
Authors of publication	Li, Xing-Chi; Cheng, Ying; Wang, Xu-Dong; Tong, Shuo; Wang, Mei-Xiang
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	10
Pages of publication	3610 - 3615
a	17.0775 ± 0.0001 Å
b	17.0775 ± 0.0001 Å
c	48.3005 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	12199.2 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	180
Hermann-Mauguin space group symbol	P 62 2 2
Hall space group symbol	P 62 2 (0 0 4)
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1454
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
290771 (current)	2024-04-04	cif/ Adding structures of 1571356, 1571357, 1571358, 1571359, 1571360, 1571361 via cif-deposit CGI script.	1571361.cif