Crystallography Open Database

Information card for entry 7220692

7220691 << 7220692 >> 7220693

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Structure parameters

Formula	C20 H17 N O6
Calculated formula	C20 H17 N O6
SMILES	O1N2C(=O)c3ccccc3C2(O)C(=C1c1ccc(OC)cc1)C(=O)OCC
Title of publication	Copper(I)/phosphine-catalyzed tandem carboxylation/annulation of terminal alkynes with ambient pressure of CO2: one-pot access to 3a-hydroxyisoxazolo[3,2-a]isoindol-8(3aH)-ones
Authors of publication	Xia, JIa-Ning; Yu, Bing; Guo, Chun-Xiang; He, Liang-Nian
Journal of publication	Green Chem.
Year of publication	2015
a	7.8241 ± 0.0016 Å
b	24.301 ± 0.005 Å
c	9.1574 ± 0.0018 Å
α	90°
β	93.76 ± 0.03°
γ	90°
Cell volume	1737.4 ± 0.6 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 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	0.066
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.12
Weighted residual factors for all reflections included in the refinement	0.1305
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220692.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7220692.cif
138457	2015-06-06	cif/ Adding structures of 7220692 via cif-deposit CGI script.	7220692.cif