Crystallography Open Database

Information card for entry 7240372

Preview

Coordinates	7240372.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H17 Br N2 O4
Calculated formula	C16 H17 Br N2 O4
SMILES	Brc1ccc(n2nc(c(c2)C(=O)OC)C(=O)OC)c(c1)C(C)C
Title of publication	Introducing chirality in halogenated 3-arylsydnones and their corresponding 1-arylpyrazoles obtained by 1,3-dipolar cycloaddition
Authors of publication	Popa, Marcel Mirel; Shova, Sergiu; Hrubaru, Madalina; Barbu, Loredana; Draghici, Constantin; Dumitrascu, Florea; Dumitrescu, Denisa E.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	27
Pages of publication	15656 - 15664
a	8.1295 ± 0.0006 Å
b	12.3462 ± 0.0008 Å
c	16.9591 ± 0.0007 Å
α	90°
β	98.285 ± 0.005°
γ	90°
Cell volume	1684.39 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0592
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
257983 (current)	2020-10-06	cif/ Updating files of 7240370, 7240371, 7240372 Original log message: Adding full bibliography for 7240370--7240372.cif.	7240372.cif
251004	2020-04-22	cif/ Adding structures of 7240370, 7240371, 7240372 via cif-deposit CGI script.	7240372.cif