Crystallography Open Database

Information card for entry 1569693

Preview

Coordinates	1569693.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H27 F3 N4 O2
Calculated formula	C31 H27 F3 N4 O2
SMILES	O=C1N(c2c([C@@]31N[C@@H](C[C@@]3(C(=O)Nc1cccc3c1nccc3)C#CC1=CCCCC1)C(F)(F)F)cccc2)C
Title of publication	Axially chiral styrene-based organocatalysts and their application in asymmetric cascade Michael/cyclization reaction.
Authors of publication	Hao, Yu; Li, Zi-Hao; Ma, Zhi-Gang; Liu, Ru-Xin; Ge, Rui-Tian; Li, Quan-Zhe; Ding, Tong-Mei; Zhang, Shu-Yu
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	35
Pages of publication	9496 - 9502
a	10.5678 ± 0.0002 Å
b	11.8802 ± 0.0003 Å
c	21.0636 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2644.48 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.032
Residual factor for significantly intense reflections	0.0293
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286719 (current)	2023-10-06	cif/ Updating files of 1569692, 1569693, 1569694 Original log message: Adding full bibliography for 1569692--1569694.cif.	1569693.cif
285794	2023-08-17	cif/ Adding structures of 1569692, 1569693, 1569694 via cif-deposit CGI script.	1569693.cif