Crystallography Open Database

Information card for entry 4022735

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Structure parameters

Formula	C26 H39 N2 O7
Calculated formula	C26 H39 N2 O7
SMILES	O(C(=O)NN([C@]1(C(=O)CCC1)C(=O)OC12CC3CC(C1)CC(C2)C3)C(=O)OC(C)(C)C)C(C)(C)C
Title of publication	Highly Enantioselective Electrophilic Amination and Michael Addition of Cyclic β-Ketoesters Induced by Lanthanides and (S,S)-ip-pybox: The Mechanism
Authors of publication	Josep Comelles; Àlex Pericas; Marcial Moreno-Mañas; Adelina Vallribera; Galí Drudis-Solé; Agusti Lledos; Teodor Parella; Anna Roglans; Santiago García-Granda; Laura Roces-Fernández
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	2077 - 2087
a	22.169 ± 0.004 Å
b	6.512 ± 0.0013 Å
c	28.437 ± 0.006 Å
α	90°
β	95.994 ± 0.004°
γ	90°
Cell volume	4082.8 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.1985
Residual factor for significantly intense reflections	0.1026
Weighted residual factors for significantly intense reflections	0.1732
Weighted residual factors for all reflections included in the refinement	0.2108
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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