Crystallography Open Database

Information card for entry 7159055

Preview

Coordinates	7159055.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H28 N2 O8
Calculated formula	C31 H28 N2 O8
SMILES	[C@@]12(C[C@@H]([C@H]([C@@H]3[C@H]1C(=O)N(C3=O)c1ccccc1)O2)NC(=O)OCc1ccccc1)[C@@H](COC(=O)c1ccccc1)O
Title of publication	π-Facial selectivity in the Diels-Alder reaction of glucosamine-based chiral furans and maleimides.
Authors of publication	van der Loo, Cornelis H. M.; Schim van der Loeff, Rutger; Martín, Avelino; Gomez-Sal, Pilar; Borst, Mark L. G.; Pouwer, Kees; Minnaard, Adriaan J.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	9
Pages of publication	1888 - 1894
a	12.4038 ± 0.0019 Å
b	6.0006 ± 0.0009 Å
c	18.43 ± 0.003 Å
α	90°
β	105.886 ± 0.004°
γ	90°
Cell volume	1319.4 ± 0.4 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0859
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.0804
Weighted residual factors for all reflections included in the refinement	0.0962
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
283461 (current)	2023-05-05	cif/ Updating files of 7159055 Original log message: Adding full bibliography for 7159055.cif.	7159055.cif
280066	2022-12-31	cif/ Adding structures of 7159055 via cif-deposit CGI script.	7159055.cif