Crystallography Open Database

Information card for entry 4038487

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Structure parameters

Formula	C18 H20 O4
Calculated formula	C18 H20 O4
SMILES	O(c1ccc([C@@]2(C=C3[C@H](COC3)C=CC2)C(=O)OC)cc1)C.O(c1ccc([C@]2(C=C3[C@@H](COC3)C=CC2)C(=O)OC)cc1)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	8.8967 ± 0.0009 Å
b	11.4613 ± 0.001 Å
c	30.389 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3098.7 ± 0.5 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.114
Residual factor for significantly intense reflections	0.0525
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1581
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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.	4038487.cif
301408	2025-07-30	Fixing Z values and formulae	4038487.cif
253109	2020-06-12	cif/ Adding structures of 4038484, 4038485, 4038486, 4038487, 4038488, 4038489, 4038490 via cif-deposit CGI script.	4038487.cif