Crystallography Open Database

Information card for entry 7247725

Preview

Coordinates	7247725.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 Br F2 N2 O
Calculated formula	C21 H17 Br F2 N2 O
SMILES	Brc1cccc2c1[C@@H]1N(N([C@@H]3[C@]1(C3(F)F)c1ccccc1)C(=O)CC)C=C2.Brc1cccc2c1[C@H]1N(N([C@H]3[C@@]1(C3(F)F)c1ccccc1)C(=O)CC)C=C2
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	9.5594 ± 0.0007 Å
b	19.9216 ± 0.0015 Å
c	10.3113 ± 0.0008 Å
α	90°
β	110.294 ± 0.009°
γ	90°
Cell volume	1841.8 ± 0.3 Å³
Cell temperature	220.03 ± 0.1 K
Ambient diffraction temperature	220.03 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.0874
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	7247725.cif
287599	2023-11-15	cif/ Adding structures of 7247725, 7247726, 7247727, 7247728 via cif-deposit CGI script.	7247725.cif