Crystallography Open Database

Information card for entry 1570414

Preview

Coordinates	1570414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H22 F7 N3 O2
Calculated formula	C33 H22 F7 N3 O2
SMILES	Fc1c(NCCCNC(=O)[C@@H](NC(=O)c2c3ccc4c5c3c(cc2)ccc5ccc4)C)c(F)c2c(c1F)c(F)c(F)c(F)c2F
Title of publication	Selective chiral dimerization and folding driven by arene-perfluoroarene force.
Authors of publication	Cheng, Qiuhong; Hao, Aiyou; Xing, Pengyao
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	2
Pages of publication	618 - 628
a	7.1815 ± 0.0003 Å
b	17.3109 ± 0.0007 Å
c	46.2197 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5746 ± 0.4 Å³
Cell temperature	173.01 ± 0.1 K
Ambient diffraction temperature	173.01 ± 0.1 K
Number of distinct elements	5
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0634
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1467
Weighted residual factors for all reflections included in the refinement	0.1567
Goodness-of-fit parameter for all reflections included in the refinement	0.857
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
289414 (current)	2024-02-04	cif/ Updating files of 1570414, 1570415, 1570416, 1570417 Original log message: Adding full bibliography for 1570414--1570417.cif.	1570414.cif
287861	2023-11-30	cif/ Adding structures of 1570414, 1570415, 1570416, 1570417 via cif-deposit CGI script.	1570414.cif