Crystallography Open Database

Information card for entry 4024619

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Structure parameters

Formula	C10 H12 Br N O3 S
Calculated formula	C10 H12 Br N O3 S
SMILES	c1cc(ccc1S(=O)(=O)N1CCOCC1)Br
Title of publication	Dynamic 1H NMR Spectroscopic Study of the Ring Inversion in N-Sulfonyl Morpholines-Studies on N-S Interactions
Authors of publication	Ali Reza Modarresi-Alam; Homeyra Alsadat Amirazizi; Hajar Bagheri; Hamid-Reza Bijanzadeh; Erich Kleinpeter
Journal of publication	Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Pages of publication	4740 - 4746
a	6.2808 ± 0.0013 Å
b	8.2425 ± 0.001 Å
c	11.701 ± 0.002 Å
α	90°
β	95.044 ± 0.016°
γ	90°
Cell volume	603.39 ± 0.18 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0691
Residual factor for significantly intense reflections	0.0669
Weighted residual factors for significantly intense reflections	0.1938
Weighted residual factors for all reflections included in the refinement	0.1963
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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