Crystallography Open Database

Information card for entry 4028928

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Structure parameters

Formula	C10 H12 N2 O3
Calculated formula	C10 H12 N2 O3
SMILES	O=N(=O)c1c(cccc1)[C@@H](NC(=O)C)C
Title of publication	Synthesis and Characterization of Nitroaromatic Peptoids: Fine Tuning Peptoid Secondary Structure through Monomer Position and Functionality
Authors of publication	Fowler, Sarah A.; Luechapanichkul, Rinrada; Blackwell, Helen E.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	4
Pages of publication	1440 - 1449
a	7.9423 ± 0.0019 Å
b	7.9423 ± 0.0019 Å
c	16.974 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1070.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0845
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0892
Goodness-of-fit parameter for all reflections included in the refinement	0.791
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028928.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4028928.cif
99139	2014-01-30	cif/ Adding structures of 4028928 via cif-deposit CGI script.	4028928.cif