Crystallography Open Database

Information card for entry 7247727

Preview

Coordinates	7247727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 F2 N2 O
Calculated formula	C17 H16 F2 N2 O
SMILES	FC1(F)[C@@]2(c3ccccc3)[C@@H]1N(N1[C@@H]2C=CC=C1)C(=O)CC.FC1(F)[C@]2(c3ccccc3)[C@H]1N(N1[C@H]2C=CC=C1)C(=O)CC
Title of publication	Practical conversion of gem-difluorocyclopropenes for the chemodivergent assembly of fluorinated heterocyclic frameworks
Authors of publication	Pan, Dongping; Liu, Fu-Xiaomin; Zeng, Zhongyi; Ye, Junwei; Cai, Ying; Wang, Shengdong; Zhou, Zhi; Yi, Wei
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	24
Pages of publication	10630 - 10637
a	37.7194 ± 0.0004 Å
b	16.9142 ± 0.0002 Å
c	9.49011 ± 0.00012 Å
α	90°
β	90°
γ	90°
Cell volume	6054.63 ± 0.12 Å³
Cell temperature	294.6 ± 0.1 K
Ambient diffraction temperature	294.6 ± 0.1 K
Number of distinct elements	5
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0323
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0871
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
288818 (current)	2024-01-06	cif/ Updating files of 7247725, 7247726, 7247727, 7247728 Original log message: Adding full bibliography for 7247725--7247728.cif.	7247727.cif
287599	2023-11-15	cif/ Adding structures of 7247725, 7247726, 7247727, 7247728 via cif-deposit CGI script.	7247727.cif