Crystallography Open Database

Information card for entry 1555163

Preview

Coordinates	1555163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16.5 H16 Cl1.5 N2 O3
Calculated formula	C16.5 H16 Cl1.5 N2 O3
SMILES	C[C@H]1C[C@@H]2CC3([C@H]1c1ccccc21)C(=O)NC(=O)NC3=O.C(Cl)(Cl)Cl.C[C@@H]1C[C@H]2CC3([C@@H]1c1ccccc21)C(=O)NC(=O)NC3=O
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	16.298 ± 0.003 Å
b	11.852 ± 0.002 Å
c	9.939 ± 0.002 Å
α	90°
β	90.99 ± 0.03°
γ	90°
Cell volume	1919.6 ± 0.6 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
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	0.1439
Residual factor for significantly intense reflections	0.1147
Weighted residual factors for significantly intense reflections	0.3265
Weighted residual factors for all reflections included in the refinement	0.3439
Goodness-of-fit parameter for all reflections included in the refinement	1.12
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
238359 (current)	2019-11-24	cif/ Adding structures of 1555163 via cif-deposit CGI script.	1555163.cif