Crystallography Open Database

Information card for entry 4102932

Preview

Coordinates	4102932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 N O4
Calculated formula	C18 H13 N O4
SMILES	O=C1N(C(=O)[C@@H]2C[C@H]1c1c2cccc1)c1cc2OCOc2cc1
Title of publication	Highly Enantioselective Hydrogenative Desymmetrization of Bicyclic Imides Leading to Multiply Functionalized Chiral Cyclic Compounds
Authors of publication	Masato Ito; Chika Kobayashi; Akio Himizu; Takao Ikariya
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	11414 - 11415
a	11.161 ± 0.005 Å
b	9.014 ± 0.004 Å
c	13.808 ± 0.006 Å
α	90°
β	96.384 ± 0.006°
γ	90°
Cell volume	1380.5 ± 1.1 Å³
Cell temperature	193.1 K
Ambient diffraction temperature	193.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.038
Weighted residual factors for all reflections included in the refinement	0.1121
Goodness-of-fit parameter for all reflections included in the refinement	1
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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