Crystallography Open Database

Information card for entry 1505249

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Structure parameters

Formula	C25 H20 F2
Calculated formula	C25 H20 F2
SMILES	Fc1ccc(C(=CC2=C(C2(C)C)c2ccccc2)c2ccc(F)cc2)cc1
Title of publication	Lewis acid catalyzed rearrangement of vinylcyclopropenes for the construction of naphthalene and indene skeletons.
Authors of publication	Shao, Li-Xiong; Zhang, Yun-Peng; Qi, Ming-Hui; Shi, Min
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	1
Pages of publication	117 - 120
a	12.5896 ± 0.0012 Å
b	9.1294 ± 0.0008 Å
c	17.6833 ± 0.0016 Å
α	90°
β	102.192 ± 0.002°
γ	90°
Cell volume	1986.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.0733
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1098
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	0.895
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505249.cif
176729	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.	1505249.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505249.cif
45455	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505249 via cif-deposit CGI script.	1505249.cif