Crystallography Open Database

Information card for entry 4031191

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Structure parameters

Formula	C18 H17 N O3
Calculated formula	C18 H17 N O3
SMILES	O=C(O)[C@@H](c1ccccc1)[C@]1(c2c(N(C)C1=O)cccc2)C.O=C(O)[C@H](c1ccccc1)[C@@]1(c2c(N(C)C1=O)cccc2)C
Title of publication	Palladium-Catalyzed Heck-type Domino Cyclization and Carboxylation to Synthesize Carboxylic Acids by Utilizing Chloroform as the Carbon Monoxide Source.
Authors of publication	Liu, Xianglei; Li, Bin; Gu, Zhenhua
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7547 - 7554
a	7.8979 ± 0.0002 Å
b	7.0132 ± 0.0002 Å
c	27.3048 ± 0.0009 Å
α	90°
β	95.306 ± 0.003°
γ	90°
Cell volume	1505.92 ± 0.08 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.156
Weighted residual factors for all reflections included in the refinement	0.1644
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4031191.cif
154691	2015-09-06	cif/ Updating files of 4031191 Original log message: Adding full bibliography for 4031191.cif.	4031191.cif
143774	2015-07-11	cif/ Adding structures of 4031191 via cif-deposit CGI script.	4031191.cif