Crystallography Open Database

Information card for entry 2102575

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Structure parameters

Chemical name	3-carboethoxy-6-benzyloxy-4-methoxymethyl-beta carboline
Formula	C23 H22 N2 O4
Calculated formula	C23 H22 N2 O4
SMILES	O(c1cc2c3c(c(ncc3[nH]c2cc1)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	5.0472 ± 0.0002 Å
b	11.3381 ± 0.0005 Å
c	16.8796 ± 0.0007 Å
α	90°
β	94.331 ± 0.003°
γ	90°
Cell volume	963.19 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0543
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1033
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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