Crystallography Open Database

Information card for entry 1555366

Preview

Coordinates	1555366.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O3
Calculated formula	C19 H20 N2 O3
SMILES	c1(c(cc(c(c1)OC)c1n(nc(c1)C)c1ccccc1)OC)OC
Title of publication	Synthesis of Functionalized Pyrazoles via Vanadium-Catalyzed C-N Dehydrogenative Cross-Coupling and Fluorescence Switch-On Sensing of BSA Protein.
Authors of publication	Sar, Dinabandhu; Bag, Raghunath; Yashmeen, Afsana; Bag, Subhendu Sekhar; Punniyamurthy, Tharmalingam
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5308 - 5311
a	12.4342 ± 0.0007 Å
b	16.375 ± 0.0011 Å
c	8.6369 ± 0.0005 Å
α	90°
β	106.914 ± 0.004°
γ	90°
Cell volume	1682.49 ± 0.18 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0906
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1581
Weighted residual factors for all reflections included in the refinement	0.1899
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
238560 (current)	2019-11-24	cif/ Adding structures of 1555366 via cif-deposit CGI script.	1555366.cif