Crystallography Open Database

Information card for entry 4037654

Preview

Coordinates	4037654.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 N2 O2 S
Calculated formula	C28 H26 N2 O2 S
SMILES	S(=O)(=O)(N1[C@@H](N(c2ccccc2)[C@@H](C1)c1ccccc1)c1ccccc1)c1ccc(cc1)C
Title of publication	Stereoselective Syntheses of Highly Functionalized Imidazolidines and Oxazolidines via Ring-Opening-Cyclization of Activated Aziridines and Epoxides with Amines and Aldehydes.
Authors of publication	Tarannum, Saima; Sk, Sahid; Das, Subhomoy; Wani, Imtiyaz Ahmad; Ghorai, Manas K.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	10.6558 ± 0.0002 Å
b	11.2377 ± 0.0002 Å
c	19.3781 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2320.46 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0314
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.0893
Goodness-of-fit parameter for all reflections included in the refinement	1.157
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
258458 (current)	2020-10-19	cif/4 Fixing Z values and formulae	4037654.cif
245164	2019-12-14	cif/ Adding structures of 4037654 via cif-deposit CGI script.	4037654.cif