Crystallography Open Database

Information card for entry 4038484

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Structure parameters

Formula	C17 H18 O3
Calculated formula	C17 H18 O3
SMILES	O(C(=O)[C@@]1(C=C2COC[C@H]2C=CC1)c1ccccc1)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	8.6843 ± 0.0006 Å
b	8.6843 ± 0.0006 Å
c	32.226 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	2104.8 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	199.99 K
Number of distinct elements	3
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0764
Residual factor for significantly intense reflections	0.0507
Weighted residual factors for significantly intense reflections	0.0984
Weighted residual factors for all reflections included in the refinement	0.1073
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	4038484.cif
253109	2020-06-12	cif/ Adding structures of 4038484, 4038485, 4038486, 4038487, 4038488, 4038489, 4038490 via cif-deposit CGI script.	4038484.cif