Crystallography Open Database

Information card for entry 4107148

Preview

Coordinates	4107148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H11 N O4
Calculated formula	C9 H11 N O4
SMILES	C(=O)([C@]1(CC[C@H]1C(=O)OC)C#N)OC.C(=O)([C@@]1(CC[C@@H]1C(=O)OC)C#N)OC
Title of publication	Structure-Mechanochemical Activity Relationships for Cyclobutane Mechanophores
Authors of publication	Matthew J. Kryger; Alexander M. Munaretto; Jeffrey S. Moore
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	18992 - 18998
a	12.5062 ± 0.001 Å
b	6.2721 ± 0.0005 Å
c	13.3644 ± 0.0013 Å
α	90°
β	113.616 ± 0.005°
γ	90°
Cell volume	960.51 ± 0.15 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
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	0.0809
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1124
Weighted residual factors for all reflections included in the refinement	0.1306
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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