Crystallography Open Database

Information card for entry 1508959

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Structure parameters

Formula	C18 H18 N2 O2 S
Calculated formula	C18 H18 N2 O2 S
SMILES	S(=O)(=O)(N1Cc2c3c([nH]c2CCC1)cccc3)c1ccccc1
Title of publication	Rh(2)(II)-Catalyzed Selective Aminomethylene Migration from Styryl Azides.
Authors of publication	Kong, Chen; Jana, Navendu; Driver, Tom G.
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	824 - 827
a	23.455 ± 0.0015 Å
b	8.3832 ± 0.0005 Å
c	17.46 ± 0.0011 Å
α	90°
β	109.101 ± 0.001°
γ	90°
Cell volume	3244.1 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	296 ± 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	0.1078
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	0.89
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.	1508959.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508959.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.	1508959.cif
75515	2013-03-10	cif/ Adding structures of 1508959 via cif-deposit CGI script.	1508959.cif