Crystallography Open Database

Information card for entry 1547224

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Structure parameters

Formula	C22 H21 N O
Calculated formula	C22 H21 N O
SMILES	O1N(c2ccccc2)[C@H](c2ccccc2)[C@H](c2ccccc2)[C@H]1C.O1N(c2ccccc2)[C@@H](c2ccccc2)[C@@H](c2ccccc2)[C@@H]1C
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	8.4694 ± 0.0007 Å
b	9.9145 ± 0.0008 Å
c	11.0455 ± 0.0008 Å
α	104.21 ± 0.007°
β	93.496 ± 0.006°
γ	100.126 ± 0.007°
Cell volume	879.82 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.113
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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.	1547224.cif
202807	2017-11-07	cif/ Updating files of 1547223, 1547224 Original log message: Adding full bibliography for 1547223--1547224.cif.	1547224.cif
200992	2017-09-19	cif/ Adding structures of 1547224 via cif-deposit CGI script.	1547224.cif