Crystallography Open Database

Information card for entry 4037479

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Structure parameters

Formula	C17 H16 O3
Calculated formula	C17 H16 O3
SMILES	O1C(=O)[C@@H]([C@@H](O)c2ccccc2)C[C@H]1c1ccccc1.O1C(=O)[C@H]([C@H](O)c2ccccc2)C[C@@H]1c1ccccc1
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	10.2837 ± 0.0007 Å
b	14.9709 ± 0.0009 Å
c	9.7616 ± 0.0006 Å
α	90°
β	112.694 ± 0.002°
γ	90°
Cell volume	1386.51 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0446
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1075
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	4037479.cif
236223	2019-11-24	cif/ Adding structures of 4037479, 4037480, 4037481 via cif-deposit CGI script.	4037479.cif