Crystallography Open Database

Information card for entry 4110695

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Structure parameters

Formula	C14 H14 N2 O4
Calculated formula	C14 H14 N2 O4
SMILES	O=C(OC)C(NC(=O)OC)=Cc1c2ccccc2[nH]c1
Title of publication	Enantioselective Total Synthesis of Avrainvillamide and the Stephacidins
Authors of publication	Phil S. Baran; Benjamin D. Hafensteiner; Narendra B. Ambhaikar; Carlos A. Guerrero; John D. Gallagher
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	8678 - 8693
a	6.2995 ± 0.0013 Å
b	7.6709 ± 0.0015 Å
c	26.378 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1274.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0449
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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