Crystallography Open Database

Information card for entry 4022956

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Coordinates	4022956.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H39 Al O5
Calculated formula	C33 H39 Al O5
Title of publication	A Mechanistic Investigation of the Asymmetric Meerwein-Schmidt-Ponndorf-Verley Reduction Catalyzed by BINOL/AlMe~3~-Structure, Kinetics, and Enantioselectivity
Authors of publication	Christopher R. Graves; Hongying Zhou; Charlotte L. Stern; SonBinh T. Nguyen
Journal of publication	Journal of Organic Chemistry
Year of publication	2007
Journal volume	72
Pages of publication	9121 - 9133
a	30.363 ± 0.008 Å
b	11.064 ± 0.003 Å
c	8.571 ± 0.002 Å
α	90°
β	101.599 ± 0.015°
γ	90°
Cell volume	2820.4 ± 1.2 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1064
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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