Crystallography Open Database

Information card for entry 1502642

Preview

Coordinates	1502642.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H20 F N O
Calculated formula	C25 H20 F N O
SMILES	C1[C@@H]2[C@@H](c3c4cc5ccccc5cc4ccc3N[C@H]2c2ccc(F)cc2)OC1.C1[C@H]2[C@H](c3c4cc5ccccc5cc4ccc3N[C@@H]2c2ccc(F)cc2)OC1
Title of publication	Efficient and highly selective method for the synthesis of benzo(naphtho)quinoline derivatives catalyzed by iodine.
Authors of publication	Wang, Xiang-Shan; Zhou, Jie; Yin, Ming-Yue; Yang, Ke; Tu, Shu-Jiang
Journal of publication	Journal of combinatorial chemistry
Year of publication	2010
Journal volume	12
Journal issue	2
Pages of publication	266 - 269
a	9.1128 ± 0.001 Å
b	10.1416 ± 0.0012 Å
c	10.6352 ± 0.0013 Å
α	76.379 ± 0.008°
β	81.633 ± 0.008°
γ	74.199 ± 0.008°
Cell volume	915.66 ± 0.19 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1259
Residual factor for significantly intense reflections	0.0923
Weighted residual factors for significantly intense reflections	0.2513
Weighted residual factors for all reflections included in the refinement	0.2745
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1502642.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502642.cif
35935	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502642 via cif-deposit CGI script.	1502642.cif