Crystallography Open Database

Information card for entry 4037207

Preview

Coordinates	4037207.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H36 N2 O4
Calculated formula	C35 H36 N2 O4
SMILES	N1(C(=O)[C@@]2(O[C@]3(N(C(=O)[C@H]([C@H]3C2)Cc2ccccc2)C2CCCCC2)OCC)c2ccccc12)Cc1ccccc1.N1(C(=O)[C@]2(O[C@@]3(N(C(=O)[C@@H]([C@@H]3C2)Cc2ccccc2)C2CCCCC2)OCC)c2ccccc12)Cc1ccccc1
Title of publication	Isocyanide-Based Multicomponent Bicyclization with Substituted Allenoate and Isatin: Synthesis of Unusual Spirooxindole Containing [5.5]-Fused Heterocycle.
Authors of publication	Tang, Zhongzhong; Liu, Zhiqiang; An, Yu; Jiang, Ruolan; Zhang, Xinglu; Li, Chunju; Jia, Xueshun; Li, Jian
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	19
Pages of publication	9158 - 9166
a	8.552 ± 0.0012 Å
b	28.963 ± 0.004 Å
c	12.2072 ± 0.0018 Å
α	90°
β	109.547 ± 0.002°
γ	90°
Cell volume	2849.4 ± 0.7 Å³
Cell temperature	203 ± 2 K
Ambient diffraction temperature	203 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0579
Weighted residual factors for significantly intense reflections	0.1694
Weighted residual factors for all reflections included in the refinement	0.1891
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
235802 (current)	2019-11-24	cif/ Adding structures of 4037207 via cif-deposit CGI script.	4037207.cif