Crystallography Open Database

Information card for entry 2212783

Preview

Structure parameters

Chemical name	4-(4-Bromophenylsulfonyl)-1-oxa-4-azacyclohexadecan-16-one
Formula	C20 H30 Br N O4 S
Calculated formula	C20 H30 Br N O4 S
SMILES	Brc1ccc(S(=O)(=O)N2CCCCCCCCCCCC(=O)OCC2)cc1
Title of publication	4-(4-Bromophenylsulfonyl)-1-oxa-4-azacyclohexadecan-16-one
Authors of publication	Dong, Yan-Hong; Ma, Yong-Qiang; Wang, Ming-An; Chen, Fu-Heng; Wang, Dao-Quan
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	4
Pages of publication	o1928 - o1929
a	11.582 ± 0.002 Å
b	5.4948 ± 0.0011 Å
c	17.171 ± 0.003 Å
α	90°
β	91.65 ± 0.03°
γ	90°
Cell volume	1092.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1251
Residual factor for significantly intense reflections	0.0583
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1506
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2212783.html