Crystallography Open Database

Information card for entry 4037785

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Structure parameters

Formula	C34 H15 Br O5
Calculated formula	C34 H15 Br O5
SMILES	Brc1ccc2c(c1)c1c3C(=O)c4ccccc4c3c3C(=O)c4ccccc4c3c1C(=O)c1ccccc1C(=O)O2
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	7.3339 ± 0.0018 Å
b	14.441 ± 0.003 Å
c	23.516 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2490.6 ± 1 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.142
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1321
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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.	4037785.cif
246707	2020-01-11	cif/ Adding structures of 4037777, 4037778, 4037779, 4037780, 4037781, 4037782, 4037783, 4037784, 4037785 via cif-deposit CGI script.	4037785.cif