Crystallography Open Database

Information card for entry 4023192

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Structure parameters

Formula	C15 H19 N O4
Calculated formula	C15 H19 N O4
SMILES	OC[C@@H](O)[C@@H]1C[C@H]1/C=C/COC(=O)Nc1ccccc1
Title of publication	Studies toward the Enantioselective Syntheses of Oxylipins: Total Synthesis and Structure Revision of Solandelactone E
Authors of publication	Jennifer E. Davoren; Christian Harcken; Stephen F. Martin
Journal of publication	Journal of Organic Chemistry
Year of publication	2008
Journal volume	73
Pages of publication	391 - 402
a	6.7838 ± 0.0003 Å
b	5.0683 ± 0.0002 Å
c	20.4498 ± 0.0009 Å
α	90°
β	94.454 ± 0.002°
γ	90°
Cell volume	700.99 ± 0.05 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 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	0.1403
Residual factor for significantly intense reflections	0.0573
Weighted residual factors for significantly intense reflections	0.1073
Weighted residual factors for all reflections included in the refinement	0.1301
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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