Crystallography Open Database

Information card for entry 1547223

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Structure parameters

Formula	C22 H20 F N O
Calculated formula	C22 H20 F N O
SMILES	Fc1c(cccc1)[C@H]1N(O[C@@H]([C@H]1c1ccccc1)C)c1ccccc1.Fc1c(cccc1)[C@@H]1N(O[C@H]([C@@H]1c1ccccc1)C)c1ccccc1
Title of publication	Visible-Light-Mediated Anti-Regioselective Nitrone 1,3-Dipolar Cycloaddition Reaction and Synthesis of Bisindolylmethanes.
Authors of publication	Zheng, Lewei; Gao, Fei; Yang, Chao; Gao, Guo-Lin; Zhao, Yating; Gao, Yuan; Xia, Wujiong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	19
Pages of publication	5086 - 5089
a	13.4005 ± 0.0007 Å
b	9.5236 ± 0.0007 Å
c	14.6548 ± 0.0007 Å
α	90°
β	105.033 ± 0.005°
γ	90°
Cell volume	1806.25 ± 0.19 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	0.1272
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1137
Weighted residual factors for all reflections included in the refinement	0.1463
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation probe	x-ray
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.	1547223.cif
202807	2017-11-07	cif/ Updating files of 1547223, 1547224 Original log message: Adding full bibliography for 1547223--1547224.cif.	1547223.cif
200991	2017-09-19	cif/ Adding structures of 1547223 via cif-deposit CGI script.	1547223.cif