Crystallography Open Database

Information card for entry 4132098

4132097 << 4132098 >> 4132099

Preview

Coordinates	4132098.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N O4
Calculated formula	C10 H11 N O4
SMILES	C(CN1C(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C1=O)O3)O
Title of publication	Endo and Exo Diels-Alder Adducts: Temperature-Tunable Building Blocks for Selective Chemical Functionalization.
Authors of publication	Discekici, Emre H.; St Amant, Andre H.; Nguyen, Shay N.; Lee, In-Hwan; Hawker, Craig J.; Read de Alaniz, Javier
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	15
Pages of publication	5009 - 5013
a	10.9576 ± 0.0008 Å
b	20.9044 ± 0.0018 Å
c	8.4845 ± 0.0006 Å
α	90°
β	100.185 ± 0.004°
γ	90°
Cell volume	1912.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0769
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0908
Weighted residual factors for all reflections included in the refinement	0.1048
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
242140 (current)	2019-11-26	cif/ Adding structures of 4132098 via cif-deposit CGI script.	4132098.cif