Crystallography Open Database

Information card for entry 1504541

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Structure parameters

Formula	C16 H21 N O3 S2
Calculated formula	C16 H21 N O3 S2
SMILES	S1C(=S)N([C@H]2c3ccccc3C[C@@H]12)C(=O)C[C@@H](O)CCC.O
Title of publication	Indene-based thiazolidinethione chiral auxiliary for propionate and acetate aldol additions.
Authors of publication	Osorio-Lozada, Antonio; Olivo, Horacio F.
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	4
Pages of publication	617 - 620
a	4.7392 ± 0.0006 Å
b	11.8411 ± 0.0013 Å
c	29.781 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1671.2 ± 0.4 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.076
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.103
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.	1504541.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.	1504541.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504541.cif
42155	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504541 via cif-deposit CGI script.	1504541.cif