Crystallography Open Database

Information card for entry 7125542

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Coordinates	7125542.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 Br O2
Calculated formula	C13 H13 Br O2
Title of publication	Mechanistic switch leading to highly efficient chirality transfer in Pd(0)-catalyzed coupling-cyclization of aryl iodides with 1:1 acid-base salts of 2,3-allenoic acids and L-(-)-cinchonidine or D-(+)-/L-(-)-alpha-methylbenzylamine. Enantioselective synthesis of highly optically active 3-aryl polysubstituted butenolides.
Authors of publication	Ma, Shengming; Shi, Zhangjie
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2002
Journal issue	5
Pages of publication	540 - 541
a	15.468 ± 0.004 Å
b	5.6049 ± 0.0019 Å
c	15.501 ± 0.005 Å
α	90°
β	98.61 ± 0.02°
γ	90°
Cell volume	1328.7 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1383
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1398
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
244000 (current)	2019-11-28	cif/ Adding structures of 7125542, 7125543 via cif-deposit CGI script.	7125542.cif