Crystallography Open Database

Information card for entry 4030071

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Structure parameters

Formula	C17 H15 N O
Calculated formula	C17 H15 N O
SMILES	[nH]1c2cc(ccc2c(c1c1ccccc1)C(=O)C)C
Title of publication	Copper-Mediated Intramolecular Oxidative C-H/C-H Cross-Coupling of α-Oxo Ketene N,S-Acetals for Indole Synthesis.
Authors of publication	Huang, Fei; Wu, Ping; Wang, Liandi; Chen, Jiping; Sun, Chenglin; Yu, Zhengkun
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	21
Pages of publication	10553
a	14.094 ± 0.003 Å
b	7.3935 ± 0.0015 Å
c	12.576 ± 0.003 Å
α	90°
β	90.653 ± 0.004°
γ	90°
Cell volume	1310.4 ± 0.5 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
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	0.0987
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1207
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030071.cif
178479	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00.	4030071.cif
127143	2014-11-12	cif/ Updating files of 4030070, 4030071, 4030072 Original log message: Adding full bibliography for 4030070--4030072.cif.	4030071.cif
125514	2014-10-17	cif/ Adding structures of 4030071 via cif-deposit CGI script.	4030071.cif