Crystallography Open Database

Information card for entry 1507159

Preview

Coordinates	1507159.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N O6 S
Calculated formula	C26 H29 N O6 S
SMILES	C1c2c(CC(c3cc(c(cc3)OC)OC)N1S(=O)(=O)c1ccc(cc1)C)ccc(c2OC)OC
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	9.6511 ± 0.0008 Å
b	21.4131 ± 0.0018 Å
c	11.873 ± 0.001 Å
α	90°
β	107.002 ± 0.001°
γ	90°
Cell volume	2346.4 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0446
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	1507159.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507159.cif
51891	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507159 via cif-deposit CGI script.	1507159.cif