Crystallography Open Database

Information card for entry 7132586

Preview

Coordinates	7132586.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4-(3-(ammonio(phenyl)methyl)cyclohexyl)morpholin-4-ium bis-(4-methylphenylsulfonate)
Formula	C31 H42 N2 O7 S2
Calculated formula	C31 H42 N2 O7 S2
SMILES	S(=O)(=O)([O-])c1ccc(cc1)C.S(=O)(=O)([O-])c1ccc(cc1)C.O1CC[NH+]([C@H]2C[C@H]([C@@H]([NH3+])c3ccccc3)CCC2)CC1
Title of publication	Iridium-catalysed hydroamination of internal homoallylic amines.
Authors of publication	Ho, An T.; Vanable, Evan P.; Miguel, Chelsea San; Hull, Kami L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	12
Pages of publication	1615 - 1618
a	11.1123 ± 0.0004 Å
b	11.2096 ± 0.0004 Å
c	24.9678 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3110.1 ± 0.19 Å³
Cell temperature	100.15 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0737
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
290107 (current)	2024-03-04	cif/ Updating files of 7132585, 7132586 Original log message: Adding full bibliography for 7132585--7132586.cif.	7132586.cif
288680	2024-01-05	cif/ Adding structures of 7132585, 7132586 via cif-deposit CGI script.	7132586.cif