Crystallography Open Database

Information card for entry 1507485

Preview

Structure parameters

Formula	C19 H27 N O4 S
Calculated formula	C19 H27 N O4 S
SMILES	S(=O)(=O)(N1CCOC(C1)CC(=O)C1CCCCC1)c1ccc(cc1)C
Title of publication	Tandem reactions to construct heterocycles via phosphine-catalyzed umpolung addition and intramolecular conjugate addition.
Authors of publication	Lu, Cheng; Lu, Xiyan
Journal of publication	Organic letters
Year of publication	2002
Journal volume	4
Journal issue	26
Pages of publication	4677 - 4679
a	17.4458 ± 0.0017 Å
b	14.1729 ± 0.0013 Å
c	16.0903 ± 0.0015 Å
α	90°
β	100.892 ± 0.002°
γ	90°
Cell volume	3906.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1227
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	0.74
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507485.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1507485.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507485.cif
54002	2012-04-20	cif/ Adding structures of 1507485 via cif-deposit CGI script.	1507485.cif