Crystallography Open Database

Information card for entry 4025272

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Coordinates	4025272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H27 N O4
Calculated formula	C21 H27 N O4
Title of publication	Enantioselective Synthesis of α-Quaternary Amino Acid Derivatives by Sequential Enzymatic Desymmetrization and Curtius Rearrangement of α,α-Disubstituted Malonate Diesters
Authors of publication	Violeta Iosub; Anton R. Haberl; Jennifer Leung; Michael Tang; Kannan Vembaiyan; Masood Parvez; Thomas G. Back
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1612 - 1619
a	6.6244 ± 0.0005 Å
b	12.7823 ± 0.0009 Å
c	23.3387 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1976.2 ± 0.3 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	0.1137
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.2141
Weighted residual factors for all reflections included in the refinement	0.2543
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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