Crystallography Open Database

Information card for entry 7153889

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Coordinates	7153889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H16 N2 O3
Calculated formula	C17 H16 N2 O3
SMILES	[C@@H](c1ccc(cc1)OC)(CN(=O)=O)c1c[nH]c2c1cccc2
Title of publication	A Friedel-Crafts alkylation mechanism using an aminoindanol-derived thiourea catalyst.
Authors of publication	Roca-López, David; Marqués-López, Eugenia; Alcaine, Ana; Merino, Pedro; Herrera, Raquel P.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	25
Pages of publication	4503 - 4510
a	9.3671 ± 0.0006 Å
b	9.5385 ± 0.0007 Å
c	17.0984 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1527.71 ± 0.18 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
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	0.0575
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.116
Weighted residual factors for all reflections included in the refinement	0.1197
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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