Crystallography Open Database

Information card for entry 4025990

Preview

Coordinates	4025990.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 N2 O4
Calculated formula	C18 H22 N2 O4
SMILES	O(c1c(OC)cc2c(c1)CCN1[C@@H]2CN2[C@](C1=O)(CCC2=O)C)C.O(c1c(OC)cc2c(c1)CCN1[C@H]2CN2[C@@](C1=O)(CCC2=O)C)C
Title of publication	Polycyclic Compounds by Ugi-Pictet-Spengler Sequence
Authors of publication	Wei Wang; Sarah Ollio; Eberhardt Herdtweck; Alexander Dömling
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	637 - 644
a	10.2111 ± 0.0002 Å
b	13.3943 ± 0.0003 Å
c	12.677 ± 0.0003 Å
α	90°
β	108.913 ± 0.001°
γ	90°
Cell volume	1640.23 ± 0.06 Å³
Cell temperature	293 ± 1 K
Ambient diffraction temperature	293 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0378
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0907
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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