Crystallography Open Database

Information card for entry 1547229

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Structure parameters

Formula	C23 H18 F N O
Calculated formula	C23 H18 F N O
SMILES	c1ccccc1CN1Cc2c(C=C(c3ccccc3)C1=O)ccc(c2)F
Title of publication	Highly Selective Construction of Medium-Sized Lactams by Palladium-Catalyzed Intramolecular Hydroaminocarbonylation of Aminoalkynes.
Authors of publication	Hu, Yue; Huang, Hanmin
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5070 - 5073
a	17.5173 ± 0.0018 Å
b	11.7477 ± 0.0012 Å
c	17.1922 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3537.9 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0541
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0983
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1547229.cif
202813	2017-11-07	cif/ Updating files of 1547225, 1547226, 1547227, 1547228, 1547229, 1547230, 1547231 Original log message: Adding full bibliography for 1547225--1547231.cif.	1547229.cif
200997	2017-09-19	cif/ Adding structures of 1547229 via cif-deposit CGI script.	1547229.cif