Crystallography Open Database

Information card for entry 4037781

Preview

Coordinates	4037781.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H30 O7
Calculated formula	C53 H30 O7
SMILES	C1(=O)c2ccccc2C(=O)C21[C@H](c1ccc(C)cc1)[C@]13C(c4ccccc4C1=C1C(=O)c4ccccc4[C@]21[C@H]1C(=O)c2ccccc2[C@@]31C1=C(c2c(C1=O)cccc2)O)=O.C1(=O)c2ccccc2C(=O)C21[C@@H](c1ccc(C)cc1)[C@@]13C(c4ccccc4C1=C1C(=O)c4ccccc4[C@@]21[C@@H]1C(=O)c2ccccc2[C@]31C1=C(c2c(C1=O)cccc2)O)=O
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	11.974 ± 0.003 Å
b	14.879 ± 0.004 Å
c	15.811 ± 0.004 Å
α	76.21 ± 0.006°
β	84.283 ± 0.006°
γ	66.517 ± 0.005°
Cell volume	2509.1 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.2925
Residual factor for significantly intense reflections	0.1801
Weighted residual factors for significantly intense reflections	0.4824
Weighted residual factors for all reflections included in the refinement	0.5167
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	4037781.cif