Crystallography Open Database

Information card for entry 8107414

Preview

Coordinates	8107414.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 N2 O4
Calculated formula	C31 H28 N2 O4
SMILES	O=C(OC)c1ccc(N2[C@H](c3ccccc3)[C@H](N(c3ccc(cc3)C(=O)OC)C2)c2ccccc2)cc1
Title of publication	Crystal structure of dimethyl 4,4′-((4R, 5R)-4,5-diphenylimidazolidine-1,3-diyl)dibenzoate, C31H28N2O4
Authors of publication	Zhang, Kui; Shi, Da-Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	269 - 271
a	10.2166 ± 0.0002 Å
b	11.5327 ± 0.0002 Å
c	11.6484 ± 0.0002 Å
α	90°
β	109.637 ± 0.002°
γ	90°
Cell volume	1292.65 ± 0.04 Å³
Cell temperature	149.9 ± 0.5 K
Ambient diffraction temperature	149.9 ± 0.5 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.13
Weighted residual factors for all reflections included in the refinement	0.1312
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284522 (current)	2023-06-21	cif/ Adding structures of 8107414 via cif-deposit CGI script.	8107414.cif