Crystallography Open Database

Information card for entry 7157970

Preview

Coordinates	7157970.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Br N2 O3 S
Calculated formula	C23 H17 Br N2 O3 S
SMILES	Brc1ccc(cc1)S(=O)(=O)CC1(C)C(=O)n2c(c3c1cccc3)nc1c2cccc1
Title of publication	Facile synthesis of carbamoylated benzimidazo[2,1-<i>a</i>]isoquinolin-6(5<i>H</i>)-ones <i>via</i> radical cascade cyclization under metal-free conditions.
Authors of publication	Liu, Qi; Wang, Lei; Liu, Jie; Ruan, Shuchen; Li, Pinhua
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	15
Pages of publication	3489 - 3496
a	13.3305 ± 0.0012 Å
b	7.3656 ± 0.0007 Å
c	20.434 ± 0.002 Å
α	90°
β	94.098 ± 0.002°
γ	90°
Cell volume	2001.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
264964 (current)	2021-05-05	cif/ Updating files of 7157969, 7157970 Original log message: Adding full bibliography for 7157969--7157970.cif.	7157970.cif
263104	2021-03-18	cif/ Adding structures of 7157969, 7157970 via cif-deposit CGI script.	7157970.cif