Crystallography Open Database

Information card for entry 1501922

1501921 << 1501922 >> 1501923

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Coordinates	1501922.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 F
Calculated formula	C18 H13 F
SMILES	Fc1ccc2C3=C(c4ccccc4)CCC3=Cc2c1
Title of publication	Ni-catalyzed intramolecular cycloaddition of methylenecyclopropanes to alkynes.
Authors of publication	Yao, Bangben; Li, Yong; Liang, Zunjun; Zhang, Yuhong
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	4
Pages of publication	640 - 643
a	9.2851 ± 0.0009 Å
b	18.4728 ± 0.0017 Å
c	16.5041 ± 0.0019 Å
α	90°
β	113.808 ± 0.008°
γ	90°
Cell volume	2589.9 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1283
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0389
Weighted residual factors for all reflections included in the refinement	0.0419
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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