Crystallography Open Database

Information card for entry 4038498

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Structure parameters

Formula	C29 H18 F6 N2 O
Calculated formula	C29 H18 F6 N2 O
SMILES	N(c1c2ncccc2ccc1)C(=O)C/C(=C\c1ccc(cc1)C(F)(F)F)C#Cc1ccc(C(F)(F)F)cc1
Title of publication	Copper-Catalyzed One-Pot Synthesis of 1,3-Enynes from 2-Chloro-<i>N</i>-(quinolin-8-yl)acetamides and Terminal Alkynes.
Authors of publication	Zhu, Lifan; Guo, Hongyu; Feng, Xiujuan; Yamamoto, Yoshinori; Bao, Ming
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	13
Pages of publication	8740 - 8748
a	16.5939 ± 0.0006 Å
b	13.739 ± 0.0006 Å
c	10.851 ± 0.0004 Å
α	90°
β	99.769 ± 0.003°
γ	90°
Cell volume	2437.98 ± 0.17 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
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	0.1223
Residual factor for significantly intense reflections	0.0667
Weighted residual factors for significantly intense reflections	0.1783
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4038498.cif
253738	2020-07-04	cif/ Updating files of 4038498 Original log message: Adding full bibliography for 4038498.cif.	4038498.cif
253184	2020-06-17	cif/ Adding structures of 4038498 via cif-deposit CGI script.	4038498.cif