Crystallography Open Database

Information card for entry 8102388

Preview

Coordinates	8102388.cif

Structure parameters

Common name	Erysodine
Formula	C18 H21 N O3
Calculated formula	C18 H21 N O3
SMILES	O(c1cc2c(cc1O)CCN1[C@]32C(=CC1)C=C[C@H](OC)C3)C
Title of publication	Crystal structure of (2R,13bS)-2,6,8,9-tetrahydro-2,12-dimethoxy-1H-indolo[1-a]isoquinolin-11-ol, C18H21NO3, Erysodine
Authors of publication	Patricio Iturriaga-Vasquez; Olimpo Garcia-Beltran; Mairi F. Haddow
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	1
Pages of publication	76
a	14.169 ± 0.007 Å
b	8.533 ± 0.004 Å
c	19.863 ± 0.011 Å
α	90°
β	104.787 ± 0.015°
γ	90°
Cell volume	2322 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.0454
Weighted residual factors for significantly intense reflections	0.1281
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8102388.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8102388.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102388.cif
13127	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102388 via cif-deposit CGI script.	8102388.cif