Crystallography Open Database

Information card for entry 1519624

1519623 << 1519624 >> 1519625

Preview

Coordinates	1519624.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	14051d
Formula	C36.5 H45 N O Si
Calculated formula	C36.5 H45 N O Si
SMILES	[Si]([C@H]([C@H]1N(C2=C(C=C1)C(=O)CCC2)Cc1ccccc1)C)(C(C)(C)C)(c1ccccc1)c1ccccc1.[Si]([C@@H]([C@@H]1N(C2=C(C=C1)C(=O)CCC2)Cc1ccccc1)C)(C(C)(C)C)(c1ccccc1)c1ccccc1.CCCCC
Title of publication	Highly Torquoselective Electrocyclizations and Competing 1,7-Hydrogen Shifts of 1-Azatrienes with Silyl Substitution at the Allylic Carbon.
Authors of publication	Ma, Zhi-Xiong; Patel, Ashay; Houk, K. N.; Hsung, Richard P.
Journal of publication	Organic letters
Year of publication	2015
Pages of publication	150410083922001
a	17.2248 ± 0.0013 Å
b	7.9565 ± 0.0006 Å
c	45.621 ± 0.003 Å
α	90°
β	93.087 ± 0.004°
γ	90°
Cell volume	6243.2 ± 0.8 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0793
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1663
Weighted residual factors for all reflections included in the refinement	0.1775
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
214153 (current)	2019-03-18	cif/1 Fixing Z values and formulae	1519624.cif
136349	2015-05-13	cif/ Adding structures of 1519624 via cif-deposit CGI script.	1519624.cif