Crystallography Open Database

Information card for entry 2108996

Preview

Coordinates	2108996.cif
Original IUCr paper	HTML

Structure parameters

Formula	C12 H16 N2 O5
Calculated formula	C12 H16 N2 O5
SMILES	o1nc(c(c1)C(=O)O)C1CN(C1)C(=O)OC(C)(C)C
Title of publication	Polymorphic transition due to grinding: the case of 3-[1-(<i>tert</i>-butoxycarbonyl)azetidin-3-yl]-1,2-oxazole-4-carboxylic acid
Authors of publication	Konovalova, Irina S.; Shaposhnyk, Anna M.; Baumer, Vyacheslav N.; Chalyk, Bohdan A.; Shishkina, Svitlana V.
Journal of publication	Acta Crystallographica Section B
Year of publication	2022
Journal volume	78
Journal issue	3 Part 2
a	16.0117 ± 0.0009 Å
b	9.6657 ± 0.0009 Å
c	17.4382 ± 0.0009 Å
α	90°
β	101.948 ± 0.007°
γ	90°
Cell volume	2640.3 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0724
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.095
Weighted residual factors for all reflections included in the refinement	0.1086
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
275742 (current)	2022-06-02	cif/ hkl/ Adding structures of 2108996, 2108997 via cif-deposit CGI script.	2108996.cif