Crystallography Open Database

Information card for entry 1567087

Preview

Coordinates	1567087.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H60 Cl2 N2 O4 S2
Calculated formula	C45 H60 Cl2 N2 O4 S2
SMILES	S(=O)(=O)(N1CC(=C2[C@H](C1)C[C@@]1(C32CC3)CCC[C@@H]2C1=C(CN(S(=O)(=O)c1ccc(cc1)C)C2)C1CCCCC1)C1CCCCC1)c1ccc(cc1)C.ClCCl.S(=O)(=O)(N1CC(=C2[C@@H](C1)C[C@]1(C32CC3)CCC[C@H]2C1=C(CN(S(=O)(=O)c1ccc(cc1)C)C2)C1CCCCC1)C1CCCCC1)c1ccc(cc1)C.ClCCl
Title of publication	Rh(i)-catalyzed dimerization of ene-vinylidenecyclopropanes for the construction of spiro[4,5]decanes and mechanistic studies
Authors of publication	Ning, Chao; Rui, Kang-Hua; Wei, Yin; Shi, Min
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	24
Pages of publication	7310 - 7317
a	13.984 ± 0.003 Å
b	14.07 ± 0.004 Å
c	14.277 ± 0.004 Å
α	61.576 ± 0.005°
β	82.569 ± 0.006°
γ	62.486 ± 0.005°
Cell volume	2176.2 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0985
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1976
Weighted residual factors for all reflections included in the refinement	0.2208
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
276594 (current)	2022-07-06	cif/ Updating files of 1567087 Original log message: Adding full bibliography for 1567087.cif.	1567087.cif
275927	2022-06-09	cif/ Adding structures of 1567087 via cif-deposit CGI script.	1567087.cif