Crystallography Open Database

Information card for entry 7247728

Preview

Coordinates	7247728.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 F N2 O3 S
Calculated formula	C24 H21 F N2 O3 S
SMILES	S(=O)(=O)(N(c1n2c(c(c3ccccc3)c1F)cccc2)C(=O)CC)c1ccc(cc1)C
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	11.0253 ± 0.0012 Å
b	19.0234 ± 0.0019 Å
c	11.08 ± 0.0013 Å
α	90°
β	117.375 ± 0.015°
γ	90°
Cell volume	2063.7 ± 0.5 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1036
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	7247728.cif
287599	2023-11-15	cif/ Adding structures of 7247725, 7247726, 7247727, 7247728 via cif-deposit CGI script.	7247728.cif