Crystallography Open Database

Information card for entry 7050383

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Coordinates	7050383.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H17 N O2 S
Calculated formula	C9 H17 N O2 S
Title of publication	Hydrogen bonds in “push-pull” enamines
Authors of publication	Lech Kozerski; Brunon Kwiecień; Robert Kawęcki; Zofia Urbańczyk-Lipkowska; Wojciech Bocian; Elżbieta Bednarek; Jerzy Sitkowski; Jan Maurin; Leszek Pazderski; Poul E. Hansen
Journal of publication	New J. Chem.
Year of publication	2004
Journal volume	28
Journal issue	12
Pages of publication	1562 - 1567
a	5.764 ± 0.005 Å
b	16.888 ± 0.012 Å
c	6.447 ± 0.004 Å
α	90°
β	115.2 ± 0.07°
γ	90°
Cell volume	567.8 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1155
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	0.965
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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