Crystallography Open Database

Information card for entry 7152697

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Structure parameters

Formula	C22 H22 N2 O6
Calculated formula	C22 H22 N2 O6
SMILES	O=C1N(c2ccccc2C21N(OCCC2(C(=O)OC)C(=O)OC)c1ccccc1)C
Title of publication	Yb(NTf(2))(3)-catalyzed [3 + 3] cycloaddition between isatin ketonitrones and cyclopropanes to construct novel spiro[tetrahydro-1,2-oxazine]oxindoles.
Authors of publication	Yang, Hai-Bin; Shi, Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2012
Journal volume	10
Journal issue	41
Pages of publication	8236 - 8243
a	20.206 ± 0.004 Å
b	8.8525 ± 0.0016 Å
c	22.032 ± 0.004 Å
α	90°
β	94.898 ± 0.003°
γ	90°
Cell volume	3926.6 ± 1.3 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 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	0.0864
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1397
Weighted residual factors for all reflections included in the refinement	0.1786
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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.	7152697.cif
180312	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 7/15/26.	7152697.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7152697.cif
71726	2013-01-20	cif/ Adding structures of 7152697, 7152698 via cif-deposit CGI script.	7152697.cif