Crystallography Open Database

Information card for entry 1513953

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Structure parameters

Common name	12195a
Formula	C27 H27 N O5
Calculated formula	C27 H27 N O5
SMILES	O=C1C[C@H](N([C@@H](C1)c1ccc(OC)cc1)C(=O)OCc1ccccc1)c1ccc(OC)cc1.O=C1C[C@@H](N([C@H](C1)c1ccc(OC)cc1)C(=O)OCc1ccccc1)c1ccc(OC)cc1
Title of publication	Boron-Heck Reaction of Cyclic Enaminones: Regioselective Direct Arylation via Oxidative Palladium(II) Catalysis.
Authors of publication	Kim, Yong Wook; Georg, Gunda I.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	6
Pages of publication	1574 - 1577
a	27.41 ± 0.003 Å
b	7.7863 ± 0.0008 Å
c	22.292 ± 0.002 Å
α	90°
β	107.21 ± 0.001°
γ	90°
Cell volume	4544.6 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.067
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.107
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
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.	1513953.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1513953.cif
107915	2014-03-23	cif/ Adding structures of 1513953 via cif-deposit CGI script.	1513953.cif