Crystallography Open Database

Information card for entry 4038489

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Structure parameters

Formula	C18 H20 O3
Calculated formula	C18 H20 O3
SMILES	O(C(=O)[C@]1(c2ccccc2)C=C2[C@H](C=C[C@H]1C)COC2)C.O(C(=O)[C@@]1(c2ccccc2)C=C2[C@@H](C=C[C@@H]1C)COC2)C
Title of publication	Gold-Catalyzed Diastereoselective Formal Intermolecular [4 + 2 + 1] Cycloaddition of 1,3-Dien-8-yne with Diazo Ester.
Authors of publication	Wang, Yu-Jiang; Li, Xiao-Xiao; Chen, Zili
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	10.274 ± 0.004 Å
b	10.309 ± 0.003 Å
c	14.243 ± 0.005 Å
α	90°
β	94.557 ± 0.012°
γ	90°
Cell volume	1503.8 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298.01 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0862
Residual factor for significantly intense reflections	0.0547
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1634
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4038489.cif
253109	2020-06-12	cif/ Adding structures of 4038484, 4038485, 4038486, 4038487, 4038488, 4038489, 4038490 via cif-deposit CGI script.	4038489.cif