Crystallography Open Database

Information card for entry 4031933

4031932 << 4031933 >> 4031934

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Structure parameters

Formula	C19 H17 Br O2
Calculated formula	C19 H17 Br O2
SMILES	Brc1ccc([C@@H]([C@@H](C(=O)C)CC#Cc2ccccc2)O)cc1
Title of publication	Asymmetric Three-Component Coupling Reaction of Alkyne, Enone, and Aldehyde Catalyzed by Chiral Phebox Ruthenium Catalysts.
Authors of publication	Ubukata, Shino; Ito, Jun-Ichi; Oguri, Ryota; Nishiyama, Hisao
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	8
Pages of publication	3347 - 3355
a	16.3112 ± 0.0009 Å
b	5.7559 ± 0.0003 Å
c	17.7642 ± 0.001 Å
α	90°
β	94.2846 ± 0.0015°
γ	90°
Cell volume	1663.14 ± 0.16 Å³
Cell temperature	93 ± 0.2 K
Ambient diffraction temperature	93 ± 0.2 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	0.0279
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0653
Goodness-of-fit parameter for all reflections included in the refinement	1.171
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4031933.cif
182507	2016-05-04	cif/ Updating files of 4031933 Original log message: Adding full bibliography for 4031933.cif.	4031933.cif
180572	2016-03-29	cif/ Adding structures of 4031933 via cif-deposit CGI script.	4031933.cif