Crystallography Open Database

Information card for entry 7115810

Preview

Coordinates	7115810.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 F N O3
Calculated formula	C18 H16 F N O3
SMILES	F/C(=C1/Nc2ccccc2c2ccc(OC)cc12)C(=O)OCC
Title of publication	Mn(III)-mediated reactions of 2-isocyanobiaryl with 1,3-dicarbonyl compounds: efficient synthesis of 6-alkylated and 6-monofluoro-alkylated phenanthridines
Authors of publication	Jia-Jia Cao; Xiang Wang; Shun-Yi Wang; Shun-Jun Ji
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	12892
a	11.2895 ± 0.0006 Å
b	10.3789 ± 0.0005 Å
c	13.6515 ± 0.0008 Å
α	90°
β	112.765 ± 0.006°
γ	90°
Cell volume	1474.97 ± 0.15 Å³
Cell temperature	294.1 ± 0.2 K
Ambient diffraction temperature	294.1 ± 0.2 K
Number of distinct elements	5
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	0.0736
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1787
Weighted residual factors for all reflections included in the refinement	0.1904
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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