Crystallography Open Database

Information card for entry 7240582

Preview

Coordinates	7240582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 Br N5 O2
Calculated formula	C18 H12 Br N5 O2
SMILES	Brc1ccc(C2C3=C(NC(=O)NC3=O)Nc3c2c2c(cc3)[nH]nc2)cc1
Title of publication	A novel substrate directed multicomponent reaction for the syntheses of tetrahydro-spiro[pyrazolo[4,3-f]quinoline]-8,5′-pyrimidines and tetrahydro-pyrazolo[4,3-f]pyrimido[4,5-b]quinolines via selective multiple C‒C bond formation under metal-free conditions
Authors of publication	Patel, Divyang M.; Patel, Hetal J.; Padrón, José M.; Patel, Hitendra M.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	33
Pages of publication	19600 - 19609
a	10.1063 ± 0.0013 Å
b	10.6214 ± 0.0012 Å
c	12.8286 ± 0.0016 Å
α	94.851 ± 0.004°
β	97.256 ± 0.004°
γ	111.253 ± 0.003°
Cell volume	1260.4 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0795
Residual factor for significantly intense reflections	0.0584
Weighted residual factors for significantly intense reflections	0.1734
Weighted residual factors for all reflections included in the refinement	0.1865
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
258016 (current)	2020-10-06	cif/ Updating files of 7240580, 7240581, 7240582 Original log message: Adding full bibliography for 7240580--7240582.cif.	7240582.cif
252308	2020-05-23	cif/ Adding structures of 7240580, 7240581, 7240582 via cif-deposit CGI script.	7240582.cif