Crystallography Open Database

Information card for entry 4517384

Preview

Coordinates	4517384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H20 O3
Calculated formula	C24 H20 O3
SMILES	O1c2c([C@H](c3ccc(OC)cc3)C[C@]31Oc1c(cccc1)C=C3)cccc2.O1c2c([C@@H](c3ccc(OC)cc3)C[C@@]31Oc1c(cccc1)C=C3)cccc2
Title of publication	Catalyst-Controlled Chemodivergent Synthesis of Spirochromans from Diarylideneacetones and Organoboronic Acids
Authors of publication	Liu, Na; Zhu, Wanjiang; Yao, Jian; Yin, Long; Lu, Tao; Dou, Xiaowei
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	4
Pages of publication	2596 - 2602
a	7.712 ± 0.002 Å
b	10.915 ± 0.003 Å
c	12.298 ± 0.003 Å
α	114.959 ± 0.006°
β	99.228 ± 0.006°
γ	100.157 ± 0.007°
Cell volume	891.3 ± 0.4 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1469
Goodness-of-fit parameter for all reflections included in the refinement	0.992
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
256991 (current)	2020-10-04	cif/ Updating files of 4517383, 4517384, 4517385 Original log message: Adding full bibliography for 4517383--4517385.cif.	4517384.cif
248690	2020-03-04	cif/ Updating files of 4517383, 4517384, 4517385 Original log message: Adding full bibliography for 4517383--4517385.cif.	4517384.cif
247914	2020-02-07	cif/ Adding structures of 4517384 via cif-deposit CGI script.	4517384.cif