Crystallography Open Database

Information card for entry 1502618

Preview

Coordinates	1502618.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H23 N O3 S
Calculated formula	C17 H23 N O3 S
SMILES	S(=O)(/N=C\1c2ccccc2[C@H](C1)CC(=O)OCC)C(C)(C)C
Title of publication	Intramolecular Michael reaction of tert-butylsulfinyl ketimines: asymmetric synthesis of 3-substituted indanones.
Authors of publication	Fustero, Santos; Rodríguez, Elsa; Herrera, Lidia; Asensio, Amparo; Maestro, Miguel A.; Barrio, Pablo
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	24
Pages of publication	6564 - 6567
a	9.6319 ± 0.0002 Å
b	10.4594 ± 0.0003 Å
c	16.7964 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1692.13 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0378
Residual factor for significantly intense reflections	0.0324
Weighted residual factors for significantly intense reflections	0.0982
Weighted residual factors for all reflections included in the refinement	0.1138
Goodness-of-fit parameter for all reflections included in the refinement	0.683
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
176729 (current)	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.	1502618.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502618.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502618.cif
35903	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502618 via cif-deposit CGI script.	1502618.cif