Crystallography Open Database

Information card for entry 7152113

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Structure parameters

Formula	C10 H8 N2 O
Calculated formula	C10 H8 N2 O
SMILES	N#C/C(=C\c1ccccc1)C(=O)N
Title of publication	Synthesis of functionalized 2,3-dihydroisoxazoles by domino reactions in water and unexpected ring-opening reactions of 2,3-dihydroisoxazoles.
Authors of publication	Li, Ping; Teng, Bo-Tao; Jin, Fa-Gen; Li, Xin-Sheng; Zhu, Wei-Dong; Xie, Jian-Wu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	2
Pages of publication	244 - 247
a	10.3225 ± 0.0007 Å
b	11.2447 ± 0.0008 Å
c	16.7681 ± 0.0011 Å
α	90°
β	114.116 ± 0.004°
γ	90°
Cell volume	1776.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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 significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1477
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7152113.cif
180307	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/21.	7152113.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152113.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7152113.cif
33525	2012-02-12	../uploads/cif-deposit/cod/cif Adding structures of 7152113 via cif-deposit CGI script.	7152113.cif