Crystallography Open Database

Information card for entry 1553036

Preview

Coordinates	1553036.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 Br O P
Calculated formula	C27 H26 Br O P
SMILES	[Br-].[P+](c1ccccc1COC)(c1ccccc1)(Cc1ccccc1)c1ccccc1
Title of publication	A sidearm-assisted phosphine for catalytic ylide intramolecular cyclopropanation
Authors of publication	Zhu, Jian-Bo; Chen, Hao; Liao, Saihu; Li, Yu-Xue; Tang, Yong
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	9
Pages of publication	1035
a	10.419 ± 0.006 Å
b	12.707 ± 0.008 Å
c	18.309 ± 0.011 Å
α	90°
β	103.667 ± 0.013°
γ	90°
Cell volume	2355 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0472
Residual factor for significantly intense reflections	0.0366
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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