Crystallography Open Database

Information card for entry 7153163

Preview

Coordinates	7153163.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H24 N2 O6
Calculated formula	C22 H24 N2 O6
SMILES	Oc1c(/C=N/[C@@]([C@](/N=C/c2c(O)cccc2)(C)C(=O)OC)(C)C(=O)OC)cccc1
Title of publication	Stereospecific synthesis of a twinned alanine ester.
Authors of publication	Chin, Jik; Kwon, Soon Ho; Moozeh, Kimia; So, Soon Mog; Lough, Alan J.; Kim, B. Moon
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	46
Pages of publication	8022 - 8025
a	6.9679 ± 0.0003 Å
b	19.054 ± 0.0009 Å
c	7.6683 ± 0.0004 Å
α	90°
β	93.428 ± 0.002°
γ	90°
Cell volume	1016.27 ± 0.08 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 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	0.0306
Residual factor for significantly intense reflections	0.0305
Weighted residual factors for significantly intense reflections	0.0761
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.067
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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