Crystallography Open Database

Information card for entry 7155027

Preview

Coordinates	7155027.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Formil isoplicamine
Chemical name	Formil isoplicamine
Formula	C21 H22 N2 O5
Calculated formula	C21 H22 N2 O5
SMILES	O1COc2cc3[C@@]45[C@H](C(=O)N([C@@H]4CC(=O)C=C5)C(C)(C)C)N(Cc3cc12)C=O.O1COc2cc3[C@]45[C@@H](C(=O)N([C@H]4CC(=O)C=C5)C(C)(C)C)N(Cc3cc12)C=O
Title of publication	Multicomponent access to indolo[3,3a-c]isoquinolin-3,6-diones: formal synthesis of (±)-plicamine.
Authors of publication	Mijangos, Marco V.; Miranda, Luis D.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2016
Journal volume	14
Journal issue	15
Pages of publication	3677 - 3680
a	8.4009 ± 0.0004 Å
b	10.4848 ± 0.0004 Å
c	11.8979 ± 0.0005 Å
α	94.791 ± 0.001°
β	103.025 ± 0.001°
γ	108.548 ± 0.001°
Cell volume	954.23 ± 0.07 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1061
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
182779 (current)	2016-05-06	cif/ Updating files of 7155027 Original log message: Adding full bibliography for 7155027.cif.	7155027.cif
178319	2016-03-18	cif/ Adding structures of 7155027 via cif-deposit CGI script.	7155027.cif