Crystallography Open Database

Information card for entry 2019303

2019302 << 2019303 >> 2019304

Preview

Coordinates	2019303.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	(4,4-Dimethyl-8-methylene-3-azabicyclo[3.3.1]non-2-en-2-yl)(1<i>H</i>-indol-3-yl)methanone
Formula	C20 H22 N2 O
Calculated formula	C20 H22 N2 O
SMILES	O=C(c1c[nH]c2ccccc12)C1=NC([C@@H]2C[C@H]1C(=C)CC2)(C)C
Title of publication	A polymorphic form of 4,4-dimethyl-8-methylene-3-azabicyclo[3.3.1]non-2-en-2-yl 3-indolyl ketone, an indole alkaloid extracted from <i>Aristotelia chilensis</i> (maqui)
Authors of publication	Paz, Cristian; Becerra, José; Silva, Mario; Freire, Eleonora; Baggio, Ricardo
Journal of publication	Acta Crystallographica Section C
Year of publication	2013
Journal volume	69
Journal issue	12
Pages of publication	1509 - 1512
a	9.7841 ± 0.0005 Å
b	12.3479 ± 0.0007 Å
c	13.8639 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1674.94 ± 0.14 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1213
Weighted residual factors for all reflections included in the refinement	0.1395
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2019303.cif
92240	2014-01-12	cif/ Adding structures of 2019303 via cif-deposit CGI script.	2019303.cif