Crystallography Open Database

Information card for entry 7127268

Preview

Coordinates	7127268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H28 F2 N2 O4
Calculated formula	C33 H28 F2 N2 O4
SMILES	FC(F)(C(=O)OCC)CC(c1ccc(NC(=O)c2cc3ccccc3cc2)c2ncccc12)c1ccc(OC)cc1
Title of publication	Three-component ruthenium-catalyzed remote C-H functionalization of 8-aminoquinoline amides.
Authors of publication	Shi, Wei-Yu; Ding, Ya-Nan; Liu, Ce; Zheng, Nian; Gou, Xue-Ya; Li, Ming; Zhang, Zhe; Liu, Hong-Chao; Niu, Zhi-Jie; Liang, Yong-Min
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12729 - 12732
a	26.9151 ± 0.0004 Å
b	13.9396 ± 0.0002 Å
c	7.31714 ± 0.00013 Å
α	90°
β	90°
γ	90°
Cell volume	2745.29 ± 0.07 Å³
Cell temperature	293.01 ± 0.11 K
Ambient diffraction temperature	293.01 ± 0.11 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0337
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.0864
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
260700 (current)	2021-01-07	cif/ Updating files of 7127268 Original log message: Adding full bibliography for 7127268.cif.	7127268.cif
256478	2020-09-17	cif/ Adding structures of 7127268 via cif-deposit CGI script.	7127268.cif