Crystallography Open Database

Information card for entry 7221694

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Coordinates	7221694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H28 O3 S
Calculated formula	C22 H28 O3 S
Title of publication	Site and stereoselectivity in sulfa-Michael addition to equivocally activated conjugated dienes
Authors of publication	Kowalczyk, Rafał; Boratynski, Przemyslaw J.; Wierzba, Aleksandra J.; Bąkowicz, Julia
Journal of publication	RSC Adv.
Year of publication	2015
a	14.4387 ± 0.0011 Å
b	5.4586 ± 0.0003 Å
c	14.5272 ± 0.0013 Å
α	90°
β	117.943 ± 0.011°
γ	90°
Cell volume	1011.48 ± 0.17 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0959
Residual factor for significantly intense reflections	0.0609
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1219
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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