Crystallography Open Database

Information card for entry 4123548

Preview

Coordinates	4123548.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H21 N O2
Calculated formula	C24 H21 N O2
SMILES	N1(C(=O)[C@@](O)(c2c1cccc2)[C@@H](C=C)c1ccccc1)Cc1ccccc1.N1(C(=O)[C@](O)(c2c1cccc2)[C@H](C=C)c1ccccc1)Cc1ccccc1
Title of publication	Diastereoselective carbonyl allylation with simple olefins enabled by palladium complex-catalyzed C-h oxidative borylation.
Authors of publication	Tao, Zhong-Lin; Li, Xing-Han; Han, Zhi-Yong; Gong, Liu-Zhu
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	12
Pages of publication	4054 - 4057
a	9.069 ± 0.002 Å
b	9.142 ± 0.002 Å
c	11.705 ± 0.003 Å
α	97.165 ± 0.005°
β	104.869 ± 0.004°
γ	94.914 ± 0.004°
Cell volume	923.6 ± 0.4 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4123548.cif
134694	2015-04-04	cif/ Adding structures of 4123548 via cif-deposit CGI script.	4123548.cif