Crystallography Open Database

Information card for entry 4108310

Preview

Coordinates	4108310.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H24.25 Cl2 N2 O1.125
Calculated formula	C16 H24.25 Cl2 N2 O1.125
Title of publication	Stereospecific Synthesis of C2 Symmetric Diamines from the Mother Diamine by Resonance-Assisted Hydrogen-Bond Directed Diaza-Cope Rearrangement
Authors of publication	Hyunwoo Kim; Yen Nguyen; Cindy Pai-Hui Yen; Leonid Chagal; Alan J. Lough; B. Moon Kim; Jik Chin
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	12184 - 12191
a	30.029 ± 0.0011 Å
b	15.919 ± 0.0007 Å
c	19.3815 ± 0.0006 Å
α	90°
β	127.409 ± 0.0017°
γ	90°
Cell volume	7359.3 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1174
Residual factor for significantly intense reflections	0.0785
Weighted residual factors for significantly intense reflections	0.202
Weighted residual factors for all reflections included in the refinement	0.232
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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