Crystallography Open Database

Information card for entry 2108585

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Structure parameters

Formula	C10 H11 N O3
Calculated formula	C10 H11 N O3
SMILES	O=C1NC(=O)[C@H]2[C@]3(O[C@H](C=C3)[C@@H]12)CC.O=C1NC(=O)[C@@H]2[C@@]3(O[C@@H](C=C3)[C@H]12)CC
Title of publication	Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals
Authors of publication	Malinska, Maura; Kieliszek, Aleksandra; Kozioł, Anna E.; Mirosław, Barbara; Woźniak, Krzysztof
Journal of publication	Acta Crystallographica Section B
Year of publication	2020
Journal volume	76
Journal issue	2
a	8.74 ± 0.002 Å
b	10.989 ± 0.002 Å
c	9.736 ± 0.002 Å
α	90°
β	90.75 ± 0.03°
γ	90°
Cell volume	935 ± 0.3 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.02 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	0.0183
Residual factor for significantly intense reflections	0.0169
Weighted residual factors for significantly intense reflections	0.0401
Weighted residual factors for all reflections included in the refinement	0.0404
Goodness-of-fit parameter for all reflections included in the refinement	1.77
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108585.cif 2108585.hkl
249318	2020-03-12	cif/ hkl/ Adding structures of 2108584, 2108585, 2108586, 2108587 via cif-deposit CGI script.	2108585.cif 2108585.hkl