Crystallography Open Database

Information card for entry 1518402

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Structure parameters

Formula	C31 H29 N O3 S
Calculated formula	C31 H29 N O3 S
SMILES	S(=O)(=O)(N1c2ccccc2C(=C(C1)[C@H](OCC)c1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Iron-mediated carboarylation/cyclization of propargylanilines with acetals: a concise route to indeno[2,1-c]quinolines.
Authors of publication	Yang, Qin; Xu, Tongyu; Yu, Zhengkun
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	24
Pages of publication	6310 - 6313
a	9.869 ± 0.002 Å
b	15.185 ± 0.003 Å
c	17.773 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2663.5 ± 1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0957
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1183
Weighted residual factors for all reflections included in the refinement	0.1384
Goodness-of-fit parameter for all reflections included in the refinement	0.978
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
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.	1518402.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.	1518402.cif
131534	2015-02-08	cif/ Updating files of 1518400, 1518401, 1518402 Original log message: Adding full bibliography for 1518400--1518402.cif.	1518402.cif
128473	2014-12-07	cif/ Adding structures of 1518400, 1518401, 1518402 via cif-deposit CGI script.	1518402.cif