Crystallography Open Database

Information card for entry 4129676

Preview

Coordinates	4129676.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 N2
Calculated formula	C22 H22 N2
SMILES	n1c(c(c(nc1c1ccccc1)c1ccccc1)CCC)C1CC1
Title of publication	A Sustainable Multicomponent Pyrimidine Synthesis.
Authors of publication	Deibl, Nicklas; Ament, Kevin; Kempe, Rhett
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	40
Pages of publication	12804 - 12807
a	8.4586 ± 0.0017 Å
b	9.804 ± 0.002 Å
c	20.952 ± 0.004 Å
α	90°
β	97.53 ± 0.03°
γ	90°
Cell volume	1722.5 ± 0.6 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0575
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0811
Goodness-of-fit parameter for all reflections included in the refinement	0.846
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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