Crystallography Open Database

Information card for entry 4123554

Preview

Coordinates	4123554.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 N O
Calculated formula	C27 H21 N O
SMILES	O=C(c1ccccc1)[C@@]1(c2ccccc2)c2ccccc2N[C@H]1c1ccccc1.O=C(c1ccccc1)[C@]1(c2ccccc2)c2ccccc2N[C@@H]1c1ccccc1
Title of publication	Selective Cyclization of Arylnitrones to Indolines under External Oxidant-Free Conditions: Dual Role of Rh(III) Catalyst in the C-H Activation and Oxygen Atom Transfer.
Authors of publication	Dateer, Ramesh B.; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Pages of publication	150408130942007
a	9.1698 ± 0.001 Å
b	11.1071 ± 0.0013 Å
c	19.663 ± 0.002 Å
α	90°
β	101.538 ± 0.004°
γ	90°
Cell volume	1962.2 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1405
Residual factor for significantly intense reflections	0.0914
Weighted residual factors for significantly intense reflections	0.174
Weighted residual factors for all reflections included in the refinement	0.1909
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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
179037 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/35.	4123554.cif
135153	2015-04-09	cif/ Adding structures of 4123554 via cif-deposit CGI script.	4123554.cif