Crystallography Open Database

Information card for entry 7218110

Preview

Coordinates	7218110.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H32 Cl4 N4 O4
Calculated formula	C49 H32 Cl4 N4 O4
SMILES	c1ccccc1CN1C(=O)[C@]2(c3cc(ccc13)Cl)[C@@H](C(=O)c1ccc(cc1)Cl)[C@]1(C(=N)O[C@@]2([C@@H]1[C@H]1C(=O)N(Cc2ccccc2)c2c1cc(cc2)Cl)c1ccc(cc1)Cl)C#N.c1ccccc1CN1C(=O)[C@@]2(c3cc(ccc13)Cl)[C@H](C(=O)c1ccc(cc1)Cl)[C@@]1(C(=N)O[C@]2([C@H]1[C@@H]1C(=O)N(Cc2ccccc2)c2c1cc(cc2)Cl)c1ccc(cc1)Cl)C#N
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	12.598 ± 0.003 Å
b	14.608 ± 0.003 Å
c	14.773 ± 0.003 Å
α	107.152 ± 0.006°
β	102.115 ± 0.006°
γ	110.323 ± 0.006°
Cell volume	2283.3 ± 0.9 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	0.1748
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1275
Weighted residual factors for all reflections included in the refinement	0.1536
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
180512 (current)	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.	7218110.cif
123814	2014-09-13	cif/ Adding structures of 7218109, 7218110, 7218111, 7218112, 7218113, 7218114, 7218115 via cif-deposit CGI script.	7218110.cif