Crystallography Open Database

Information card for entry 7112849

Preview

Coordinates	7112849.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Cl F N2 O3
Calculated formula	C36 H30 Cl F N2 O3
SMILES	Clc1ccc([C@@]2(O)c3cc(F)ccc3N(C(c3ccccc3)(c3ccccc3)c3ccccc3)C2=O)cc1.O=CN(C)C
Title of publication	Copper-catalyzed asymmetric addition of arylboronates to isatins: a catalytic cycle involving alkoxocopper intermediates
Authors of publication	Shintani, Ryo; Takatsu, Keishi; Hayashi, Tamio
Journal of publication	Chemical Communications (Cambridge, United Kingdom)
Year of publication	2010
Journal volume	46
Journal issue	36
Pages of publication	6822 - 6824
a	9.339 ± 0.002 Å
b	9.339 ± 0.002 Å
c	34.336 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2994.7 ± 1 Å³
Cell temperature	123.1 K
Number of distinct elements	6
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
275228 (current)	2022-05-09	cif/7/11/28/ Replaced the '(J\(B' sequence with a backslash symbol ('\') in multiple data values in entries 7112849-7112850.	7112849.cif
275227	2022-05-09	cif/7/11/28/ Updated bibliographic information in entries 7112849-7112850.	7112849.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7112849.cif
112122	2014-04-29	cif/ Adding structures of 7112849, 7112850 via cif-deposit CGI script.	7112849.cif