Crystallography Open Database

Information card for entry 7217031

Preview

Coordinates	7217031.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H20 F3 N2 O3.5
Calculated formula	C21 H20 F3 N2 O3.5
SMILES	C123c4ccccc4CC[C@@H]1[C@H](C(C(=O)N2)C(=O)N3)c1c(cccc1)C(F)(F)F.C123c4ccccc4CC[C@H]1[C@@H](C(C(=O)N2)C(=O)N3)c1c(cccc1)C(F)(F)F.O.O.O
Title of publication	Four component domino reaction for the synthesis of highly functionalized dimeric tetracyclic dilactam fluorophores: H-bond aided self-assembly
Authors of publication	Ramachandran, G.; Raman, A.; Easwaramoorthi, S.; Rathore, R. S.; Sathiyanarayanan, K.
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	55
Pages of publication	29276
a	10.0111 ± 0.0006 Å
b	11.8131 ± 0.0007 Å
c	16.4284 ± 0.0009 Å
α	84.685 ± 0.002°
β	88.79 ± 0.003°
γ	83.889 ± 0.003°
Cell volume	1923.39 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1296
Weighted residual factors for all reflections included in the refinement	0.1579
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
183084 (current)	2016-05-23	cif/7 Fixing some Z values and formulae	7217031.cif
180501	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 7/21/70.	7217031.cif
119012	2014-07-05	cif/ Adding structures of 7217031 via cif-deposit CGI script.	7217031.cif