Crystallography Open Database

Information card for entry 1542631

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Structure parameters

Formula	C17 H22 N2 O5
Calculated formula	C17 H22 N2 O5
SMILES	O=C(N[C@@H]1C(=O)ON([C@@H]1CC)C(=O)OC(C)(C)C)c1ccccc1.O=C(N[C@H]1C(=O)ON([C@H]1CC)C(=O)OC(C)(C)C)c1ccccc1
Title of publication	Catalytic Asymmetric Synthesis of anti-α,β-Diamino Acid Derivatives.
Authors of publication	Izumi, Sanae; Kobayashi, Yusuke; Takemoto, Yoshiji
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	4
Pages of publication	696 - 699
a	8.5688 ± 0.001 Å
b	19.141 ± 0.003 Å
c	21.222 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3480.7 ± 0.8 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1257
Residual factor for significantly intense reflections	0.0704
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1697
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542631.cif
177287	2016-03-04	cif/ Adding structures of 1542631 via cif-deposit CGI script.	1542631.cif