Crystallography Open Database

Information card for entry 4104394

Preview

Coordinates	4104394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 Cl N
Calculated formula	C22 H14 Cl N
SMILES	Clc1ccc([C@@]23C=Cc4ccccc4C2=Nc2ccccc32)cc1
Title of publication	Palladium-Catalyzed Asymmetric Dearomatization of Naphthalene Derivatives
Authors of publication	Jorge García-Fortanet; Florian Kessler; Stephen L. Buchwald
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	6676 - 6677
a	7.1332 ± 0.0002 Å
b	9.229 ± 0.0003 Å
c	13.0111 ± 0.0004 Å
α	90°
β	103.216 ± 0.001°
γ	90°
Cell volume	833.87 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0226
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.0594
Weighted residual factors for all reflections included in the refinement	0.0595
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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