Crystallography Open Database

Information card for entry 1534120

Preview

Coordinates	1534120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 N4 O9
Calculated formula	C48 H52 N4 O9
SMILES	O/C(=C\C(=O)[C@@H]1[C@H]([C@H]2N(CCC2)[C@]21C(=O)N(c1c2cccc1)C)c1ccc(O)c(OC)c1)[C@@H]1[C@H]([C@H]2N(CCC2)[C@]21C(=O)N(c1c2cccc1)C)c1ccc(O)c(OC)c1.OC
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	14.958 ± 0.002 Å
b	25.526 ± 0.004 Å
c	11.093 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4235.5 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.2581
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1914
Goodness-of-fit parameter for all reflections included in the refinement	0.898
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
160472 (current)	2015-10-06	cif/ Adding structures of 1534120 via cif-deposit CGI script.	1534120.cif