Crystallography Open Database

Information card for entry 4030317

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Structure parameters

Formula	C18 H18 N2 O4 S
Calculated formula	C18 H18 N2 O4 S
SMILES	S(=O)(=O)(N[C@@H](c1ccccc1)[C@@]1(N=C(OC1=O)c1ccccc1)C)C
Title of publication	Chiral Brønsted Acid-Catalyzed Stereoselective Mannich-Type Reaction of Azlactones with Aldimines.
Authors of publication	Avila, Eloah P.; Justo, Rodrigo M. S.; Gonçalves, Vanessa P; Pereira, Adriane A.; Diniz, Renata; Amarante, Giovanni W.
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	80
Journal issue	1
Pages of publication	590
a	9.4842 ± 0.0005 Å
b	13.6912 ± 0.0007 Å
c	14.0603 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1825.73 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0843
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030317.cif
178482	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/03.	4030317.cif
130700	2015-02-04	cif/ Updating files of 4030317 Original log message: Adding full bibliography for 4030317.cif.	4030317.cif
128655	2014-12-13	cif/ Adding structures of 4030317 via cif-deposit CGI script.	4030317.cif