Crystallography Open Database

Information card for entry 2102576

Preview

Structure parameters

Common name	ZK91296
Chemical name	3-carboxyethoxy-5-benzyloxy-4-methoxymethyl-beta-carboline
Formula	C23 H22 N2 O4
Calculated formula	C23 H22 N2 O4
SMILES	O(c1c2c3c(c(ncc3[nH]c2ccc1)C(=O)OCC)COC)Cc1ccccc1
Title of publication	Structural features controlling the binding of β-carbolines to the benzodiazepine receptor
Authors of publication	Ferretti, Valeria; Gilli, Paola; Borea, Pier Andrea
Journal of publication	Acta Crystallographica Section B
Year of publication	2004
Journal volume	60
Journal issue	4
Pages of publication	481 - 489
a	9.9033 ± 0.0005 Å
b	11.5758 ± 0.0004 Å
c	17.1805 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1969.55 ± 0.16 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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	0.0785
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.0974
Weighted residual factors for all reflections included in the refinement	0.1105
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2102576.html