Crystallography Open Database

Information card for entry 4517026

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Coordinates	4517026.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H24 N2 O S
Calculated formula	C21 H24 N2 O S
SMILES	S1[C@@H](c2ccccc2)CN(CC(C)C)C\1=N\C(=O)c1ccc(cc1)C
Title of publication	Catalyst and Solvent Free Domino Ring Opening Cyclization: A Greener and Atom Economic Route to 2-Iminothiazolidines
Authors of publication	Dahiya, Anjali; Ali, Wajid; Patel, Bhisma K.
Journal of publication	ACS Sustainable Chemistry & Engineering
Year of publication	2018
Journal volume	6
Journal issue	3
Pages of publication	4272
a	5.6334 ± 0.0005 Å
b	17.0832 ± 0.0016 Å
c	20.6455 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	1986.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1041
Residual factor for significantly intense reflections	0.0697
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1508
Goodness-of-fit parameter for all reflections included in the refinement	0.821
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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