Crystallography Open Database

Information card for entry 1556386

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Structure parameters

Formula	C21 H27 N
Calculated formula	C21 H27 N
SMILES	n1(c2ccc(cc2c2c(cc(c(c12)C)C)CCCC)C)CC
Title of publication	Regiocontrolled 1,2-migration in cyclization of 1-(indol-2-yl)-3-alkyn-1-ols: (Ph3P)Au+vs. PtCl4
Authors of publication	Qiu, Youai; Ma, Dengke; Kong, Wangqing; Fu, Chunling; Ma, Shengming
Journal of publication	Org. Chem. Front.
Year of publication	2014
Journal volume	1
Journal issue	1
Pages of publication	62
a	9.2391 ± 0.0003 Å
b	17.1518 ± 0.0006 Å
c	22.2035 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	3518.53 ± 0.19 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0676
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1184
Weighted residual factors for all reflections included in the refinement	0.132
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556386.cif
244429	2019-11-28	cif/ Adding structures of 1556386, 1556387 via cif-deposit CGI script.	1556386.cif