Crystallography Open Database

Information card for entry 4027062

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Structure parameters

Formula	C15 H13 N O S
Calculated formula	C15 H13 N O S
SMILES	s1c(ccc1)C1c2c(C(=O)N1CC=C)cccc2
Title of publication	A Multimetallic Piano-Stool Ir-Sn3 Catalyst for Nucleophilic Substitution Reaction of γ-Hydroxy Lactams through N-Acyliminium Ions
Authors of publication	Arnab Kumar Maity; Sujit Roy
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2935 - 2941
a	5.985 ± 0.005 Å
b	7.913 ± 0.005 Å
c	27.626 ± 0.005 Å
α	90 ± 0.005°
β	90 ± 0.005°
γ	90 ± 0.005°
Cell volume	1308.3 ± 1.4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P c 21 n
Hall space group symbol	P -2n -2ac
Residual factor for all reflections	0.1037
Residual factor for significantly intense reflections	0.0783
Weighted residual factors for significantly intense reflections	0.2321
Weighted residual factors for all reflections included in the refinement	0.2699
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation probe	x-ray
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027062.cif
178449	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 4/02/70.	4027062.cif
81130	2013-04-14	cif/ Adding structures of 4027062 via cif-deposit CGI script.	4027062.cif