Crystallography Open Database

Information card for entry 1516461

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Structure parameters

Formula	C29 H23 N5 O2 S
Calculated formula	C29 H23 N5 O2 S
SMILES	S(=O)(=O)(N1c2ccccc2[C@@H]([C@@H](N=N#N)c2ccccc2)c2c3c([nH]c12)cccc3)c1ccc(cc1)C.S(=O)(=O)(N1c2ccccc2[C@H]([C@H](N=N#N)c2ccccc2)c2c3c([nH]c12)cccc3)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	9.4716 ± 0.001 Å
b	10.8769 ± 0.0013 Å
c	11.9856 ± 0.0013 Å
α	83.113 ± 0.003°
β	83.385 ± 0.003°
γ	87.083 ± 0.003°
Cell volume	1216.8 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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 significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.121
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.	1516461.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.	1516461.cif
119333	2014-07-05	cif/ Updating files of 1516461, 1516462 Original log message: Adding full bibliography for 1516461--1516462.cif.	1516461.cif
114937	2014-05-30	cif/ Adding structures of 1516461 via cif-deposit CGI script.	1516461.cif