Crystallography Open Database

Information card for entry 7217702

Preview

Coordinates	7217702.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	3,5-diphenyl-1-(trifluoromethyl)-3,11-dihydro-5,11-methanobenzo[7,8][1,3]dioxocino[4,5-c]pyrazole
Formula	C25 H17 F3 N2 O2
Calculated formula	C25 H17 F3 N2 O2
Title of publication	A simple and catalyst free one pot access to the pyrazolone fused 2,8-dioxabicyclo[3.3.1]nonanes
Authors of publication	Atmakur, Krishnaiah; Bingi, Chiranjeevi; Emmadi, Narender Reddy; Chennapuram, Madhu; Nanubolu, Jagadeesh Babu
Journal of publication	RSC Advances
Year of publication	2014
a	12.4985 ± 0.0013 Å
b	9.3025 ± 0.0009 Å
c	18.0441 ± 0.0018 Å
α	90°
β	90.754 ± 0.002°
γ	90°
Cell volume	2097.8 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0535
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1149
Weighted residual factors for all reflections included in the refinement	0.1239
Goodness-of-fit parameter for all reflections included in the refinement	1.021
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180508 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/77.	7217702.cif
171772	2015-12-31	cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries.	7217702.cif
121907	2014-08-13	cif/ Adding structures of 7217702 via cif-deposit CGI script.	7217702.cif