Crystallography Open Database

Information card for entry 7218111

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Structure parameters

Formula	C45 H42 Cl2 N4 O6
Calculated formula	C45 H42 Cl2 N4 O6
Title of publication	Unprecedented formation of 2-oxaspiro[bicyclo[2.2.1]heptane-6,3'-indoline] derivatives from reaction of 3-phenacyalideneoxindole with malononitrile or ethyl cyanoacetate
Authors of publication	Xie, Ya-Jing; Sun, Jing; Yan, Chao Guo
Journal of publication	RSC Adv.
Year of publication	2014
a	14.488 ± 0.003 Å
b	17.229 ± 0.003 Å
c	17.887 ± 0.004 Å
α	88.517 ± 0.005°
β	70.954 ± 0.005°
γ	81.751 ± 0.005°
Cell volume	4175.7 ± 1.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1797
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1853
Weighted residual factors for all reflections included in the refinement	0.2235
Goodness-of-fit parameter for all reflections included in the refinement	0.931
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218111.cif
180512	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81.	7218111.cif
123814	2014-09-13	cif/ Adding structures of 7218109, 7218110, 7218111, 7218112, 7218113, 7218114, 7218115 via cif-deposit CGI script.	7218111.cif