Crystallography Open Database

Information card for entry 4037481

Preview

Structure parameters

Formula	C22 H22 O4
Calculated formula	C22 H22 O4
SMILES	O1[C@@H](c2ccc(c(c2)C)C)[C@H]2[C@@H](C1=O)[C@H](OC2=O)c1ccc(c(c1)C)C.O1[C@H](c2ccc(c(c2)C)C)[C@@H]2[C@H](C1=O)[C@@H](OC2=O)c1ccc(c(c1)C)C
Title of publication	Reductive Bis-addition of Aromatic Aldehydes to α,β-Unsaturated Esters via the Use of Sm/Cu(I) in Air: A Route to the Construction of Furofuran Lignans.
Authors of publication	Liu, Yongjun; Tian, Guang; Li, Jingjing; Qi, Yan; Wen, Yonghong; Du, Feng
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	11
Pages of publication	5932 - 5939
a	24.5382 ± 0.0013 Å
b	5.9207 ± 0.0003 Å
c	25.8385 ± 0.0013 Å
α	90°
β	104.266 ± 0.006°
γ	90°
Cell volume	3638.1 ± 0.3 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0718
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.1234
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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.	4037481.cif
236223	2019-11-24	cif/ Adding structures of 4037479, 4037480, 4037481 via cif-deposit CGI script.	4037481.cif