Crystallography Open Database

Information card for entry 7153130

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Structure parameters

Formula	C22 H18 N2 O5
Calculated formula	C22 H18 N2 O5
SMILES	O=C1N(c2ccc(cc2)N(=O)=O)C(=O)[C@H]2[C@@H]1[C@@]1(OC[C@H]2C(=C1)C)c1ccccc1.O=C1N(c2ccc(cc2)N(=O)=O)C(=O)[C@@H]2[C@H]1[C@]1(OC[C@@H]2C(=C1)C)c1ccccc1
Title of publication	Catalytic cascade hydroalkoxylation/isomerization/[4 + 2] cycloaddition using enyne alcohols as latent dienes or dienophiles.
Authors of publication	Guo, Rui; Li, Kang-Nan; Gong, Liu-Zhu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	39
Pages of publication	6707 - 6712
a	12.5002 ± 0.0002 Å
b	21.1067 ± 0.0003 Å
c	7.4487 ± 0.0001 Å
α	90°
β	105.576 ± 0.002°
γ	90°
Cell volume	1893.08 ± 0.05 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0496
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1238
Weighted residual factors for all reflections included in the refinement	0.1295
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	7153130.cif
180317	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 7/15/31.	7153130.cif
88974	2013-10-09	cif/ Adding structures of 7153130, 7153131, 7153132 via cif-deposit CGI script.	7153130.cif