Crystallography Open Database

Information card for entry 4037578

Preview

Coordinates	4037578.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 F3 N2 O
Calculated formula	C25 H21 F3 N2 O
SMILES	FC(F)(F)[C@]1(n2c3ccccc3c(c2c2ccccc2N1)C)c1ccccc1.O=C(OCC)C
Title of publication	Chiral Phosphoric Acid-Catalyzed Synthesis of Fluorinated 5,6-Dihydroindolo[1,2- c]quinazolines with Quaternary Stereocenters.
Authors of publication	Wang, Xin-Wei; Chen, Mu-Wang; Wu, Bo; Wang, Baomin; Zhou, Yong-Gui
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	12
Pages of publication	8300 - 8308
a	9.9188 ± 0.0002 Å
b	9.9188 ± 0.0002 Å
c	74.552 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	6352 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
255262 (current)	2020-08-12	cif/4 Fixing Z values and formulae	4037578.cif
236377	2019-11-24	cif/ Adding structures of 4037578 via cif-deposit CGI script.	4037578.cif