Crystallography Open Database

Information card for entry 4119451

4119450 << 4119451 >> 4119452

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Structure parameters

Formula	C37 H27 Br O5
Calculated formula	C37 H27 Br O5
SMILES	Brc1c(c(c(cc1)OC(=O)c1cc2ccccc2cc1)c1c(cccc1C)COC)OC(=O)c1cc2ccccc2cc1
Title of publication	Enantioselective Synthesis of Multisubstituted Biaryl Skeleton by Chiral Phosphoric Acid Catalyzed Desymmetrization/Kinetic Resolution Sequence
Authors of publication	Keiji Mori; Yuki Ichikawa; Manato Kobayashi; Yukihiro Shibata; Masahiro Yamanaka; Takahiko Akiyama
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	3964 - 3970
a	10.078 ± 0.004 Å
b	10.294 ± 0.004 Å
c	15.787 ± 0.006 Å
α	73.466 ± 0.004°
β	73.382 ± 0.004°
γ	82.855 ± 0.004°
Cell volume	1502.8 ± 1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1002
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	0.983
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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