Crystallography Open Database

Information card for entry 4037782

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Structure parameters

Formula	C53 H30 O8
Calculated formula	C53 H30 O8
SMILES	c1cc(ccc1[C@@H]1C2(C(=O)c3ccccc3C2=O)[C@@]23C(=C4[C@@]1(C(=O)c1c4cccc1)[C@@]1([C@H]3C(=O)c3c1cccc3)C1=C(c3c(C1=O)cccc3)O)C(=O)c1c2cccc1)OC.c1cc(ccc1[C@H]1C2(C(=O)c3ccccc3C2=O)[C@]23C(=C4[C@]1(C(=O)c1c4cccc1)[C@]1([C@@H]3C(=O)c3c1cccc3)C1=C(c3c(C1=O)cccc3)O)C(=O)c1c2cccc1)OC
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	10.733 ± 0.002 Å
b	17.911 ± 0.003 Å
c	24.904 ± 0.005 Å
α	90°
β	103.969 ± 0.008°
γ	90°
Cell volume	4645.9 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
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	0.1464
Residual factor for significantly intense reflections	0.0675
Weighted residual factors for significantly intense reflections	0.1743
Weighted residual factors for all reflections included in the refinement	0.1973
Goodness-of-fit parameter for all reflections included in the refinement	0.919
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037782.cif
246707	2020-01-11	cif/ Adding structures of 4037777, 4037778, 4037779, 4037780, 4037781, 4037782, 4037783, 4037784, 4037785 via cif-deposit CGI script.	4037782.cif