Crystallography Open Database

Information card for entry 1516462

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Structure parameters

Formula	C29 H22 N2 O2 S
Calculated formula	C29 H22 N2 O2 S
SMILES	S(=O)(=O)(N1C2=Nc3ccccc3[C@]32[C@H]([C@H]3c2ccccc2)c2c1cccc2)c1ccc(cc1)C.S(=O)(=O)(N1C2=Nc3ccccc3[C@@]32[C@@H]([C@@H]3c2ccccc2)c2c1cccc2)c1ccc(cc1)C
Title of publication	Gold-Catalyzed Cascade Cyclization of (Azido)ynamides: An Efficient Strategy for the Construction of Indoloquinolines.
Authors of publication	Tokimizu, Yusuke; Oishi, Shinya; Fujii, Nobutaka; Ohno, Hiroaki
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	11
Pages of publication	3138 - 3141
a	19.6725 ± 0.0012 Å
b	18.2791 ± 0.0011 Å
c	12.5149 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	4500.3 ± 0.5 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.331
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1516462.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.	1516462.cif
119333	2014-07-05	cif/ Updating files of 1516461, 1516462 Original log message: Adding full bibliography for 1516461--1516462.cif.	1516462.cif
114938	2014-05-30	cif/ Adding structures of 1516462 via cif-deposit CGI script.	1516462.cif