Crystallography Open Database

Information card for entry 1555083

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Structure parameters

Common name	SKL-20150324
Formula	C19 H21 N O4 S
Calculated formula	C19 H21 N O4 S
SMILES	c1ccccc1[C@H]1[C@H]([C@@H](C(=O)O1)CC)NS(=O)(=O)c1ccc(cc1)C.c1ccccc1[C@@H]1[C@@H]([C@H](C(=O)O1)CC)NS(=O)(=O)c1ccc(cc1)C
Title of publication	Cu(I)/Rh(II)-Catalyzed Tandem Convergent Multicomponent Reaction for the Regio- and Stereocontrolled Synthesis of γ-Oxo-β-amino Esters.
Authors of publication	Jung, Da Jung; Jeon, Hyun Ji; Lee, Joo Hyun; Lee, Sang-gi
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3498 - 3501
a	8.2569 ± 0.0002 Å
b	11.0688 ± 0.0002 Å
c	20.1396 ± 0.0004 Å
α	90°
β	95.9683 ± 0.0011°
γ	90°
Cell volume	1830.66 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0636
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1072
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555083.cif
238308	2019-11-24	cif/ Adding structures of 1555083 via cif-deposit CGI script.	1555083.cif