Crystallography Open Database

Information card for entry 4029152

Preview

Coordinates	4029152.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 Br2 O4
Calculated formula	C32 H22 Br2 O4
SMILES	Brc1ccc(cc1)C(=O)C[C@@H]1c2ccccc2[C@]2(C(=O)c3ccccc3[C@H]2CC(=O)c2ccc(Br)cc2)O1.Brc1ccc(cc1)C(=O)C[C@H]1c2ccccc2[C@@]2(C(=O)c3ccccc3[C@@H]2CC(=O)c2ccc(Br)cc2)O1
Title of publication	Changing the Reaction Pathway by NHC/Brønsted Base Cooperative Catalysis: Highly Stereoselective Synthesis of Multifunctional Benzo[a]fluoren-11-ones from the Dimerization of 2-(Aroylvinyl)arylaldehydes.
Authors of publication	Tong, Yuan-Feng; Mao, Jian-Hui; Wu, Song; Zhao, Yuan; Cheng, Ying
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	5
Pages of publication	2075 - 2081
a	9.4414 ± 0.0008 Å
b	11.806 ± 0.001 Å
c	13.625 ± 0.0018 Å
α	111.028 ± 0.002°
β	109.779 ± 0.002°
γ	96.138 ± 0.001°
Cell volume	1288.1 ± 0.2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0317
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.06
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178470 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91.	4029152.cif
106729	2014-03-15	cif/ Adding structures of 4029152 via cif-deposit CGI script.	4029152.cif