Crystallography Open Database

Information card for entry 1519696

1519695 << 1519696 >> 1519697

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Structure parameters

Formula	C13 H13 F O
Calculated formula	C13 H13 F O
SMILES	F[C@](c1ccc2ccccc2c1)(CO)C
Title of publication	A Simple Primary Amine Catalyst for Enantioselective α-Hydroxylations and α-Fluorinations of Branched Aldehydes.
Authors of publication	Witten, Michael R.; Jacobsen, Eric N.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	11
Pages of publication	2772 - 2775
a	6.1061 ± 0.0002 Å
b	18.8064 ± 0.0005 Å
c	27.8827 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3201.88 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.1078
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519696.cif
217633	2019-08-21	cif/1: Fixing Z values and formulae	1519696.cif
140290	2015-07-05	cif/ Updating files of 1519696, 1519697, 1519698 Original log message: Adding full bibliography for 1519696--1519698.cif.	1519696.cif
136854	2015-05-18	cif/ Adding structures of 1519696 via cif-deposit CGI script.	1519696.cif