Crystallography Open Database

Information card for entry 4029088

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Coordinates	4029088.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H30 N3 P Se
Calculated formula	C28 H30 N3 P Se
Title of publication	Catalytic, enantioselective, intramolecular carbosulfenylation of olefins. Preparative and stereochemical aspects.
Authors of publication	Denmark, Scott E.; Jaunet, Alex
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	1
Pages of publication	140 - 171
a	16.6637 ± 0.0006 Å
b	9.1966 ± 0.0005 Å
c	16.8975 ± 0.0007 Å
α	90°
β	109.839 ± 0.003°
γ	90°
Cell volume	2435.84 ± 0.19 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1265
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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