Crystallography Open Database

Information card for entry 4026435

Preview

Coordinates	4026435.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29.9 H26.1 N2 O1.15
Calculated formula	C29.9 H25.6 N2 O0.9
Title of publication	An Aza Cyclopropylcarbinyl-Homoallyl Radical Rearrangement-Radical Cyclization Cascade. Synthesis of Dibenzoimidazoazepine and Oxazepine Derivatives
Authors of publication	Alexander F. Khlebnikov; Mikhail S. Novikov; Petr P. Petrovskii; Helen Stoeckli-Evans
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	5384 - 5391
a	9.0496 ± 0.0009 Å
b	10.2588 ± 0.0011 Å
c	13.4558 ± 0.0014 Å
α	91.748 ± 0.008°
β	97.676 ± 0.008°
γ	107.654 ± 0.008°
Cell volume	1176.4 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1565
Residual factor for significantly intense reflections	0.078
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1861
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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