Crystallography Open Database

Information card for entry 2300322

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Coordinates	2300322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 O3 S
Calculated formula	C13 H18 N2 O3 S
SMILES	S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)C)cc1
Title of publication	Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
Authors of publication	Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
Journal of publication	Journal of Applied Crystallography
Year of publication	2011
Journal volume	44
Journal issue	1
Pages of publication	213 - 215
a	12.8651 ± 0.0014 Å
b	15.3291 ± 0.0014 Å
c	7.1435 ± 0.0008 Å
α	90°
β	93.379 ± 0.004°
γ	90°
Cell volume	1406.3 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.1123
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	0.974
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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