Crystallography Open Database

Information card for entry 7159726

Preview

Coordinates	7159726.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N2 O
Calculated formula	C22 H18 N2 O
Title of publication	A protocol for directly accessing geminal C-4 diarylated pyrazol-5(4<i>H</i>)-ones <i>via</i> tandem C-H aryne insertion and their inceptive neurobiological evaluation.
Authors of publication	Sudarshana, K. A.; Sarma, Manas Jyoti; Radhakrishnan, Mydhili; Chakravarty, Sumana; Srihari, Pabbaraja; Mehta, Goverdhan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	4
Pages of publication	714 - 719
a	13.9291 ± 0.0003 Å
b	8.5789 ± 0.0002 Å
c	15.4251 ± 0.0003 Å
α	90°
β	108.462 ± 0.0008°
γ	90°
Cell volume	1748.38 ± 0.07 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	4
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	0.1291
Residual factor for significantly intense reflections	0.0598
Weighted residual factors for significantly intense reflections	0.1268
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
289625 (current)	2024-02-04	cif/ Updating files of 7159724, 7159725, 7159726 Original log message: Adding full bibliography for 7159724--7159726.cif.	7159726.cif
288428	2023-12-20	cif/ Adding structures of 7159724, 7159725, 7159726 via cif-deposit CGI script.	7159726.cif