Crystallography Open Database

Information card for entry 7115490

Preview

Coordinates	7115490.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H25 N O8
Calculated formula	C19 H25 N O8
SMILES	O=C(OC)[C@H](NC(=O)OC(C)(C)C)Cc1cc(cc(c1)C(=O)OC)C(=O)OC
Title of publication	Stereoselective construction of a key hydroindole precursor of epidithiodiketopiperazine (ETP) natural products
Authors of publication	Minghao Feng; Xuefeng Jiang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	9690
a	5.0916 ± 0.0007 Å
b	9.9171 ± 0.0013 Å
c	10.6705 ± 0.0015 Å
α	81.115 ± 0.004°
β	77.646 ± 0.005°
γ	87.407 ± 0.004°
Cell volume	519.96 ± 0.12 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0763
Weighted residual factors for significantly intense reflections	0.2046
Weighted residual factors for all reflections included in the refinement	0.2202
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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