Crystallography Open Database

Information card for entry 7126013

Preview

Coordinates	7126013.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N2 O4
Calculated formula	C17 H18 N2 O4
SMILES	O(C(=O)C(NC)(c1ccccc1)c1ccc(N(=O)=O)cc1)CC
Title of publication	Arylation and alkenylation of activated alkyl halides using sulfonamides.
Authors of publication	Johnson, Stuart; Kovács, Ervin; Greaney, Michael F.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	21
Pages of publication	3222 - 3224
a	18.896 ± 0.0005 Å
b	15.0948 ± 0.0003 Å
c	22.5368 ± 0.0007 Å
α	90°
β	103.389 ± 0.003°
γ	90°
Cell volume	6253.5 ± 0.3 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0587
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.137
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296876 (current)	2024-12-16	cif/7: Fixing Z values and formulae	7126013.cif
250202	2020-04-05	cif/ Updating files of 7126013 Original log message: Adding full bibliography for 7126013.cif.	7126013.cif
248191	2020-02-15	cif/ Adding structures of 7126013 via cif-deposit CGI script.	7126013.cif