Crystallography Open Database

Information card for entry 1555161

Preview

Coordinates	1555161.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H24 O4
Calculated formula	C23 H24 O4
SMILES	O=C(OC)C1(C[C@H]2c3c([C@@H]1[C@H](C2)Cc1ccccc1)cccc3)C(=O)OC.O=C(OC)C1(C[C@@H]2c3c([C@H]1[C@@H](C2)Cc1ccccc1)cccc3)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	8.759 ± 0.0018 Å
b	21.523 ± 0.004 Å
c	10.067 ± 0.002 Å
α	90°
β	104.55 ± 0.03°
γ	90°
Cell volume	1837 ± 0.7 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	0.0748
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1233
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
238357 (current)	2019-11-24	cif/ Adding structures of 1555161 via cif-deposit CGI script.	1555161.cif