Crystallography Open Database

Information card for entry 4038408

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Structure parameters

Formula	C26 H20 F N O2
Calculated formula	C26 H20 F N O2
SMILES	c1(cccc(c1)C1=C(/C(C(=C1)c1ccccc1)=C\Nc1ccccc1)C(=O)OC)F
Title of publication	Base Mediated Cyclopentannulation of Ynones with Amino Crotonates for Regio- & Stereoselective Synthesis of Pentafulvenes and Cyclopenta[c]quinolines.
Authors of publication	Nagireddy, Attunuri; Singam, Maneesh Kumar Reddy; Nanubolu, Jagadeesh Babu; Sridhar Reddy, Maddi
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	8.92 ± 0.008 Å
b	13.754 ± 0.012 Å
c	17.019 ± 0.017 Å
α	90°
β	103.67 ± 0.02°
γ	90°
Cell volume	2029 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0855
Residual factor for significantly intense reflections	0.058
Weighted residual factors for significantly intense reflections	0.1613
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	1.161
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.	4038408.cif
252361	2020-05-27	cif/ Adding structures of 4038408 via cif-deposit CGI script.	4038408.cif