Crystallography Open Database

Information card for entry 4027389

Preview

Coordinates	4027389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H39 N5 O9 S
Calculated formula	C32 H39 N5 O9 S
SMILES	N(C(=O)[C@@]1(C(=O)N([C@H]1[C@H]1COC(C)(C)O1)c1ccc(cc1)OC)OC(=O)CCc1cn(nn1)S(=O)(=O)c1ccc(cc1)C)C(C)(C)C
Title of publication	Regio- and Diastereoselective Synthesis of β-Lactam-Triazole Hybrids via Passerini/CuAAC Sequence
Authors of publication	Benito Alcaide; Pedro Almendros; Cristina Aragoncillo; Ricardo Callejo; M. Pilar Ruiz; M. Rosario Torres
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6917 - 6928
a	9.308 ± 0.0007 Å
b	12.27 ± 0.0009 Å
c	31.682 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	3618.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1424
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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
178452 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/73.	4027389.cif
81471	2013-04-15	cif/ Adding structures of 4027389 via cif-deposit CGI script.	4027389.cif