Crystallography Open Database

Information card for entry 7244666

Preview

Coordinates	7244666.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 O5
Calculated formula	C28 H24 O5
SMILES	c1ccccc1CC1=C(C(C(=O)O1)(c1ccccc1)C(=O)OC(C)C)C(=O)c1ccccc1
Title of publication	Organocatalyzed trifunctionalization of alkynyl 1,2-diones for the concise synthesis of acyloxy allylidene malonates and γ-alkylidenebutenolides
Authors of publication	Chen, Li; Niu, Shengtong; Lan, Shouang; Liu, Wenjun; Yang, Shuang; Fang, Xinqiang
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	9
Pages of publication	3623 - 3628
a	16.277 ± 0.003 Å
b	14.959 ± 0.003 Å
c	19.366 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	4715.4 ± 1.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1053
Residual factor for significantly intense reflections	0.0931
Weighted residual factors for significantly intense reflections	0.1925
Weighted residual factors for all reflections included in the refinement	0.2006
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
275786 (current)	2022-06-06	cif/ Updating files of 7244664, 7244665, 7244666, 7244667 Original log message: Adding full bibliography for 7244664--7244667.cif.	7244666.cif
273956	2022-03-25	cif/ Adding structures of 7244664, 7244665, 7244666, 7244667 via cif-deposit CGI script.	7244666.cif