Crystallography Open Database

Information card for entry 4038485

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Structure parameters

Formula	C17 H17 F O3
Calculated formula	C17 H17 F O3
SMILES	Fc1ccc(cc1)[C@]1(C=C2[C@H](C=CC1)COC2)C(=O)OC.Fc1ccc(cc1)[C@@]1(C=C2[C@@H](C=CC1)COC2)C(=O)OC
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	7.5228 ± 0.0008 Å
b	8.6162 ± 0.0009 Å
c	12.1657 ± 0.0012 Å
α	73.415 ± 0.004°
β	83.009 ± 0.004°
γ	72.76 ± 0.004°
Cell volume	721.2 ± 0.13 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0622
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1055
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	4038485.cif
253109	2020-06-12	cif/ Adding structures of 4038484, 4038485, 4038486, 4038487, 4038488, 4038489, 4038490 via cif-deposit CGI script.	4038485.cif