Crystallography Open Database

Information card for entry 4130247

Preview

Coordinates	4130247.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H11 N O4
Calculated formula	C14 H11 N O4
SMILES	O1C(=O)C=C[C@@H]1CCN1C(=O)c2c(C1=O)cccc2
Title of publication	A Chiral Electrophilic Selenium Catalyst for Highly Enantioselective Oxidative Cyclization.
Authors of publication	Kawamata, Yu; Hashimoto, Takuya; Maruoka, Keiji
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	16
Pages of publication	5206 - 5209
a	5.7277 ± 0.0003 Å
b	6.9124 ± 0.0004 Å
c	15.0468 ± 0.0009 Å
α	90°
β	97.42 ± 0.004°
γ	90°
Cell volume	590.75 ± 0.06 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.0929
Weighted residual factors for all reflections included in the refinement	0.1163
Goodness-of-fit parameter for all reflections included in the refinement	1.091
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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