Crystallography Open Database

Information card for entry 4029727

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Structure parameters

Formula	C23 H23 N3 O4
Calculated formula	C23 H23 N3 O4
SMILES	O=C1N2[C@@H]([C@@H](N(=O)=O)[C@@H]([C@]31C(=O)N(CC3)C)c1ccccc1)c1ccccc1CC2.O=C1N2[C@H]([C@H](N(=O)=O)[C@H]([C@@]31C(=O)N(CC3)C)c1ccccc1)c1ccccc1CC2
Title of publication	Stereoselective, nitro-Mannich/lactamisation cascades for the direct synthesis of heavily decorated 5-nitropiperidin-2-ones and related heterocycles.
Authors of publication	Jakubec, Pavol; Cockfield, Dane M.; Helliwell, Madeleine; Raftery, James; Dixon, Darren J.
Journal of publication	Beilstein journal of organic chemistry
Year of publication	2012
Journal volume	8
Pages of publication	567 - 578
a	15.0761 ± 0.0019 Å
b	10.72 ± 0.0013 Å
c	23.726 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3834.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0718
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1026
Goodness-of-fit parameter for all reflections included in the refinement	0.891
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029727.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4029727.cif
120255	2014-07-14	cif/ Adding structures of 4029725, 4029726, 4029727, 4029728, 4029729 via cif-deposit CGI script.	4029727.cif