Crystallography Open Database

Information card for entry 4117807

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Structure parameters

Common name	DACDMADthermal
Formula	C30 H34 N2 O6
Calculated formula	C30 H34 N2 O6
SMILES	O=C1N(C(=NC(=O)C1(C)C)/C(=C(C(=O)OC)\c1c(cc(cc1C)C)C)C(=O)OC)c1c(cc(cc1C)C)C
Title of publication	Alkyne and Reversible Nitrile Activation: N,N'-Diamidocarbene-Facilitated Synthesis of Cyclopropenes, Cyclopropenones, and Azirines
Authors of publication	Jonathan P. Moerdyk; Christopher W. Bielawski
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	6116 - 6119
a	20.1337 ± 0.001 Å
b	8.1571 ± 0.0004 Å
c	33.9244 ± 0.0017 Å
α	90°
β	93.899 ± 0.003°
γ	90°
Cell volume	5558.6 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1178
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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