Crystallography Open Database

Information card for entry 4514963

Preview

Coordinates	4514963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H34 Cl N O5
Calculated formula	C30 H34 Cl N O5
SMILES	Clc1ccc(/C=C2/C(N(C(=O)OC(C)(C)C)CC2)c2c3c(ccc2O)cccc3)cc1.O(CC)C(=O)C
Title of publication	Regio- and Enantioselective (Het)arylation of β-Alkenyl Pyrroline to α-Aryl-β-alkenyl Pyrrolidines.
Authors of publication	Dwari, Soumita; Jana, Chandan K.
Journal of publication	ACS omega
Year of publication	2019
Journal volume	4
Journal issue	1
Pages of publication	2445 - 2454
a	11.2031 ± 0.0017 Å
b	11.2959 ± 0.0018 Å
c	12.3335 ± 0.0019 Å
α	75.867 ± 0.003°
β	84.541 ± 0.004°
γ	68.411 ± 0.003°
Cell volume	1407.3 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.134
Residual factor for significantly intense reflections	0.0677
Weighted residual factors for significantly intense reflections	0.1762
Weighted residual factors for all reflections included in the refinement	0.2075
Goodness-of-fit parameter for all reflections included in the refinement	0.902
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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