Crystallography Open Database

Information card for entry 7063179

Preview

Coordinates	7063179.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 Br N2 O2
Calculated formula	C19 H16 Br N2 O2
SMILES	Brc1ccc([C@H]2OCC[C@]32C(=O)N(N=C3C)c2ccccc2)cc1
Title of publication	Facile synthesis of spiro-pyrazolone-tetrahydrofurans/pyrans: ipso-cyclization of arylidene pyrazolones with haloalcohols
Authors of publication	Gond, Kavyashree Kuppayya; Maddani, Mahagundappa Rachappa
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	19
Pages of publication	8667 - 8671
a	21.8407 ± 0.0005 Å
b	6.7167 ± 0.0001 Å
c	24.668 ± 0.0007 Å
α	90°
β	109.105 ± 0.003°
γ	90°
Cell volume	3419.41 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.178
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298328 (current)	2025-03-07	cif/7: Fixing Z values and formulae	7063179.cif
293206	2024-07-05	cif/ Updating files of 7063178, 7063179 Original log message: Adding full bibliography for 7063178--7063179.cif.	7063179.cif
291327	2024-04-23	cif/ Adding structures of 7063178, 7063179 via cif-deposit CGI script.	7063179.cif