Crystallography Open Database

Information card for entry 4022102

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Coordinates	4022102.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H34 N2 O2
Calculated formula	C38 H34 N2 O2
SMILES	O1N2C3(c4c(C1(c1c3cccc1)C)cccc4)CCC2(C)CC1=N(=O)C2(CC1)c1ccccc1C(=C)c1ccccc21
Title of publication	Grignard Reagent-Mediated Conversion of an Acyl Nitroso-anthracene Cycloadduct to a Nitrone
Authors of publication	Weibin Chen; Cynthia S. Day; S. Bruce King
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	9221 - 9224
a	8.506 ± 0.008 Å
b	11.707 ± 0.011 Å
c	14.351 ± 0.013 Å
α	93.279 ± 0.019°
β	96.129 ± 0.019°
γ	92.54 ± 0.02°
Cell volume	1417 ± 2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1931
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.0928
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	0.759
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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