Crystallography Open Database

Information card for entry 4038056

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Structure parameters

Common name	oxa[5]helicene 1a
Chemical name	5-fluoro-2-phenylbenzo[5,6]phenanthro[4,3-b]furan
Formula	C26 H15 F O
Calculated formula	C26 H15 F O
SMILES	o1c(c2ccccc2)cc2c1c1c3c4c(cccc4)ccc3ccc1c(F)c2
Title of publication	Convergent Strategy for the Synthesis of Oxa-, Thia-, and Selena[5]helicenes by Acetylene-Activated S<sub>N</sub>Ar Reactions.
Authors of publication	Hoenig, Samuel M.; Yan, Youmian; Dougherty, Emily A.; Hudson, Reuben; Petovic, Sava; Lee, Christopher K.; Hu, Yusheng; Gomez, Lucas S.; Katz, Jeffrey L.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	6
Pages of publication	4553 - 4559
a	7.789 ± 0.004 Å
b	10.907 ± 0.006 Å
c	20.566 ± 0.013 Å
α	90°
β	90°
γ	90°
Cell volume	1747.2 ± 1.7 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0416
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	0.95
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.	4038056.cif
250092	2020-04-04	cif/ Updating files of 4038056, 4038057 Original log message: Adding full bibliography for 4038056--4038057.cif.	4038056.cif
249339	2020-03-13	cif/ Adding structures of 4038056 via cif-deposit CGI script.	4038056.cif