Crystallography Open Database

Information card for entry 4121389

Preview

Structure parameters

Formula	C17 H19 N O3 S
Calculated formula	C17 H19 N O3 S
SMILES	S1(=O)(=O)N([C@H]([C@](O)(c2ccccc2)c2c1ccc(c2)C)C)C.S1(=O)(=O)N([C@@H]([C@@](O)(c2ccccc2)c2c1ccc(c2)C)C)C
Title of publication	1,5-Rhodium Shift in Rearrangement of N-Arenesulfonylazetidin-3-ols into Benzosultams
Authors of publication	Naoki Ishida; Yasuhiro Shimamoto; Takaaki Yano; Masahiro Murakami
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	19103 - 19106
a	10.5967 ± 0.0005 Å
b	13.4725 ± 0.0007 Å
c	11.0152 ± 0.0005 Å
α	90°
β	104.774 ± 0.0015°
γ	90°
Cell volume	1520.58 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0335
Residual factor for significantly intense reflections	0.0322
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.0878
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121389.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4121389.cif
107596	2014-03-20	cif/ Adding structures of 4121389 via cif-deposit CGI script.	4121389.cif