Crystallography Open Database

Information card for entry 7246201

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Coordinates	7246201.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H27 F6 N3 O S
Calculated formula	C28 H27 F6 N3 O S
SMILES	S=C(Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)N[C@H](C(O)(c1ccccc1)c1ccccc1)CN1CCCC1
Title of publication	Thiourea fused γ-amino alcohol organocatalysts for asymmetric Mannich reaction of β-keto active methylene compounds with imines
Authors of publication	Nomura, Miku; Begum, Zubeda; Seki, Chigusa; Okuyama, Yuko; Kwon, Eunsang; Uwai, Koji; Tokiwa, Michio; Tokiwa, Suguru; Takeshita, Mitsuhiro; Nakano, Hiroto
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	6
Pages of publication	3715 - 3722
a	9.2836 ± 0.0007 Å
b	10.9381 ± 0.0007 Å
c	13.6479 ± 0.001 Å
α	98.031 ± 0.006°
β	98.938 ± 0.006°
γ	90.963 ± 0.006°
Cell volume	1354.57 ± 0.17 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1264
Residual factor for significantly intense reflections	0.0826
Weighted residual factors for significantly intense reflections	0.1954
Weighted residual factors for all reflections included in the refinement	0.2257
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280630 (current)	2023-01-27	cif/ Adding structures of 7246201 via cif-deposit CGI script.	7246201.cif