Crystallography Open Database

Information card for entry 1555162

Preview

Coordinates	1555162.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H20 O6
Calculated formula	C18 H20 O6
SMILES	O1COc2c1cc1[C@@H]3CC([C@H](c1c2)[C@@H](C3)C)(C(=O)OC)C(=O)OC.O1COc2c1cc1[C@H]3CC([C@@H](c1c2)[C@H](C3)C)(C(=O)OC)C(=O)OC
Title of publication	Lewis Acid Catalyzed Formal Intramolecular [3 + 3] Cross-Cycloaddition of Cyclopropane 1,1-Diesters for Construction of Benzobicyclo[2.2.2]octane Skeletons.
Authors of publication	Ma, Weiwei; Fang, Jie; Ren, Jun; Wang, Zhongwen
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	17
Pages of publication	4180 - 4183
a	7.7505 ± 0.0016 Å
b	21.813 ± 0.004 Å
c	9.5132 ± 0.0019 Å
α	90°
β	94.65 ± 0.03°
γ	90°
Cell volume	1603 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.0501
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1153
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
238358 (current)	2019-11-24	cif/ Adding structures of 1555162 via cif-deposit CGI script.	1555162.cif