Crystallography Open Database

Information card for entry 4035569

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Structure parameters

Formula	C22 H24 F N O2 S
Calculated formula	C22 H24 F N O2 S
SMILES	C1C2C(=C(c3ccccc3C(C2)(C)C)F)CN1S(=O)(=O)c1ccc(cc1)C
Title of publication	TfOH- and HBF<sub>4</sub>-Mediated Formal Cycloisomerizations and [4+3] Cycloadditions of Allene-alkynylbenzenes.
Authors of publication	Xiang, Yu; Li, Zining; Wang, Lu-Ning; Yu, Zhi-Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	15
Pages of publication	7633 - 7647
a	6.2637 ± 0.0009 Å
b	11.6536 ± 0.0011 Å
c	13.7124 ± 0.0015 Å
α	72.602 ± 0.009°
β	87.821 ± 0.01°
γ	87.697 ± 0.01°
Cell volume	954 ± 0.2 Å³
Cell temperature	180.01 ± 0.1 K
Ambient diffraction temperature	180.01 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0727
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1979
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	4035569.cif
227017	2019-11-11	cif/ Adding structures of 4035569 via cif-deposit CGI script.	4035569.cif