Crystallography Open Database

Information card for entry 4022509

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Structure parameters

Chemical name	1,4-bis-(mesitoyl)-2,3,5,6-tetramethylbenzene
Formula	C30 H34 O2
Calculated formula	C30 H34 O2
SMILES	O=C(c1c(c(c(c(c1C)C)C(=O)c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C
Title of publication	Conformational Studies by Dynamic NMR. 94. Cogwheel Pathway for the Stereomutations of Durene Derivatives Containing the Mesityl Ring
Authors of publication	Carmine Coluccini; Stefano Grilli; Lodovico Lunazzi; Andrea Mazzanti
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	7266 - 7273
a	9.3293 ± 0.0002 Å
b	15.7444 ± 0.0004 Å
c	17.1152 ± 0.0004 Å
α	81.621 ± 0.001°
β	86.524 ± 0.001°
γ	73.476 ± 0.001°
Cell volume	2383.92 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0544
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.1218
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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