Crystallography Open Database

Information card for entry 1512097

1512096 << 1512097 >> 1512098

Preview

Coordinates	1512097.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H19 N O2 S
Calculated formula	C19 H19 N O2 S
SMILES	C=CCc1c2ccccc2n(c1C)S(=O)(=O)c1ccc(cc1)C
Title of publication	Coupling and Cyclization of o-Iodoanilines and Propargylic Bromides via Allenes: An Efficient Entry to Indomethacin.
Authors of publication	Zhu, Can; Ma, Shengming
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2782 - 2785
a	9.1257 ± 0.001 Å
b	9.1641 ± 0.001 Å
c	10.7395 ± 0.0012 Å
α	101.582 ± 0.002°
β	92.848 ± 0.002°
γ	103.302 ± 0.002°
Cell volume	851.9 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0651
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1531
Weighted residual factors for all reflections included in the refinement	0.1652
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1512097.cif
87227	2013-07-14	cif/ Adding structures of 1512097 via cif-deposit CGI script.	1512097.cif