Crystallography Open Database

Information card for entry 4037784

Preview

Coordinates	4037784.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H16 O5
Calculated formula	C34 H16 O5
SMILES	c12c3ccccc3C(=O)c1c1c3ccccc3C(=O)c1c1c3c(cccc3)OC(=O)c3c(C(=O)c21)cccc3
Title of publication	Domino Reaction of Aromatic Aldehydes and 1,3-Indandiones for Construction of Bicyclo[2.2.2]octanes and Dibenzo[b,g]indeno[1',2':3,4]fluoreno[1,2-d]oxonines.
Authors of publication	Cao, Jun; Shi, Rong-Guo; Sun, Jing; Liu, Dan; Liu, Ruzhang; Xia, Xiao-Nan; Wang, Yang; Yan, Chao-Guo
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	12.2221 ± 0.0019 Å
b	12.352 ± 0.002 Å
c	16.801 ± 0.003 Å
α	82.105 ± 0.005°
β	72.856 ± 0.005°
γ	81.232 ± 0.005°
Cell volume	2383.9 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.2913
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1717
Weighted residual factors for all reflections included in the refinement	0.251
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
246707 (current)	2020-01-11	cif/ Adding structures of 4037777, 4037778, 4037779, 4037780, 4037781, 4037782, 4037783, 4037784, 4037785 via cif-deposit CGI script.	4037784.cif