Crystallography Open Database

Information card for entry 7113360

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Structure parameters

Formula	C27 H27 N O4 S
Calculated formula	C27 H27 N O4 S
SMILES	S(=O)(=O)(n1c2ccccc2c(c1)[C@@H](C#C)[C@H]1CCCO[C@@]21CCCC2=O)c1ccc(cc1)C.S(=O)(=O)(n1c2ccccc2c(c1)[C@H](C#C)[C@@H]1CCCO[C@]21CCCC2=O)c1ccc(cc1)C
Title of publication	Propargylic cation-induced intermolecular electrophilic addition-semipinacol rearrangement
Authors of publication	Hui Shao; Xiao-Ming Zhang; Shao-Hua Wang; Fu-Min Zhang; Yong-Qiang Tu; Chao Yang
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5691
a	8.4189 ± 0.0012 Å
b	10.2968 ± 0.0008 Å
c	14.6301 ± 0.0019 Å
α	70.264 ± 0.01°
β	86.034 ± 0.011°
γ	81.468 ± 0.009°
Cell volume	1180.3 ± 0.3 Å³
Cell temperature	293.89 ± 0.1 K
Ambient diffraction temperature	293.89 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0825
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1228
Weighted residual factors for all reflections included in the refinement	0.1494
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113360.cif
180247	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113360.cif
114542	2014-05-26	cif/ Adding structures of 7113360, 7113361, 7113362 via cif-deposit CGI script.	7113360.cif