Crystallography Open Database

Information card for entry 1534121

Preview

Coordinates	1534121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H42 I2 N4 O8
Calculated formula	C45 H42 I2 N4 O8
SMILES	Ic1cc2[C@]3(N4CCC[C@H]4[C@@H](/C(=C/C(=O)[C@@H]4[C@]5(N6[C@@H]([C@H]4c4ccc(O)c(OC)c4)CCC6)C(=O)Nc4c5cc(I)cc4)O)[C@@H]3c3cc(OC)c(O)cc3)C(=O)Nc2cc1.Ic1cc2[C@@]3(N4CCC[C@@H]4[C@H](/C(=C/C(=O)[C@H]4[C@@]5(N6[C@H]([C@@H]4c4ccc(O)c(OC)c4)CCC6)C(=O)Nc4c5cc(I)cc4)O)[C@H]3c3cc(OC)c(O)cc3)C(=O)Nc2cc1
Title of publication	Synthesis of Bis-pyrrolizidine-Fused Dispiro-oxindole Analogues of Curcumin via One-Pot Azomethine Ylide Cycloaddition: Experimental and Computational Approach toward Regio- and Diastereoselection.
Authors of publication	Bharitkar, Yogesh P.; Das, Mohua; Kumari, Neha; Kumari, M. Padma; Hazra, Abhijit; Bhayye, Sagar S.; Natarajan, Ramalingam; Shah, Siddharth; Chatterjee, Sourav; Mondal, Nirup B.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	18
Pages of publication	4440 - 4443
a	35.02 ± 0.004 Å
b	16.0741 ± 0.0018 Å
c	20.002 ± 0.003 Å
α	90°
β	111.769 ± 0.007°
γ	90°
Cell volume	10456 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2643
Residual factor for significantly intense reflections	0.0822
Weighted residual factors for significantly intense reflections	0.2268
Weighted residual factors for all reflections included in the refinement	0.3508
Goodness-of-fit parameter for all reflections included in the refinement	0.835
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
160473 (current)	2015-10-06	cif/ Adding structures of 1534121 via cif-deposit CGI script.	1534121.cif