Crystallography Open Database

Information card for entry 1507158

Preview

Coordinates	1507158.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H23 N O3 S
Calculated formula	C23 H23 N O3 S
SMILES	C1c2c(CC(c3ccc(cc3)OC)N1S(=O)(=O)c1ccc(cc1)C)cccc2
Title of publication	Concise Route to 3-Arylisoquinoline Skeleton by Lewis Acid Catalyzed C(sp(3))-H Bond Functionalization and Its Application to Formal Synthesis of (±)-Tetrahydropalmatine.
Authors of publication	Mori, Keiji; Kawasaki, Taro; Akiyama, Takahiko
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	6
Pages of publication	1436 - 1439
a	14.679 ± 0.002 Å
b	8.9013 ± 0.0013 Å
c	15.868 ± 0.002 Å
α	90°
β	110.299 ± 0.002°
γ	90°
Cell volume	1944.6 ± 0.5 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1096
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	1507158.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507158.cif
51890	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507158 via cif-deposit CGI script.	1507158.cif