Crystallography Open Database

Information card for entry 4112041

4112040 << 4112041 >> 4112042

Preview

Coordinates	4112041.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CALRP04
Formula	C17 H17 Br O5
Calculated formula	C17 H17 Br O5
SMILES	Brc1ccc(cc1)COC(=O)[C@@]1(O)C2=C(O[C@@H]1C)CCCC2=O
Title of publication	Catalytic, Asymmetric, "Interrupted" Feist-Bénary Reactions
Authors of publication	Michael A. Calter; Ryan M. Phillips; Christine Flaschenriem
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	14566 - 14567
a	7.3924 ± 0.0004 Å
b	9.3336 ± 0.0005 Å
c	11.8117 ± 0.0007 Å
α	90°
β	106.229 ± 0.001°
γ	90°
Cell volume	782.51 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0264
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.0678
Goodness-of-fit parameter for all reflections included in the refinement	1.101
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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