Crystallography Open Database

Information card for entry 1513124

Preview

Coordinates	1513124.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H33 Cl N2 O3 S
Calculated formula	C30 H33 Cl N2 O3 S
SMILES	S(=O)(=O)(n1c2cc(Cl)ccc2c2c1CN(C[C@@H]2C=C)Cc1ccccc1)C[C@]12C(=O)C[C@H](C1(C)C)CC2
Title of publication	Highly Enantioselective Synthesis of TetrahydrocarbolinesviaIridium-Catalyzed Intramolecular Friedel‒Crafts Type Allylic Alkylation Reactions
Authors of publication	Xu, Qing-Long; Zhuo, Chun-Xiang; Dai, Li-Xin; You, Shu-Li
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	23
Pages of publication	5909
a	37.404 ± 0.003 Å
b	6.7314 ± 0.0005 Å
c	10.8232 ± 0.0009 Å
α	90°
β	90.249 ± 0.003°
γ	90°
Cell volume	2725.1 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0599
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1194
Weighted residual factors for all reflections included in the refinement	0.1245
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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.	1513124.cif
91711	2013-12-13	cif/ Adding structures of 1513124 via cif-deposit CGI script.	1513124.cif