Crystallography Open Database

Information card for entry 1502853

Preview

Coordinates	1502853.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dimethyl 2-((3S)-2-acetyl-1-(ethoxycarbonyl)-3-(hydroxymethyl) -2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-4-yl)malonate
Formula	C22 H26 N2 O8
Calculated formula	C22 H26 N2 O8
SMILES	O=C(OCC)[C@@H]1N([C@@H]([C@@H](C(C(=O)OC)C(=O)OC)c2c3ccccc3[nH]c12)CO)C(=O)C
Title of publication	Direct and selective functionalization of a tetrahydro-beta-carboline at position 4.
Authors of publication	Rannoux, Claire; Roussi, Fanny; Retailleau, Pascal; Guéritte, Françoise
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	6
Pages of publication	1240 - 1243
a	7.649 ± 0.003 Å
b	11.673 ± 0.004 Å
c	24.726 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	2207.7 ± 1.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0583
Residual factor for significantly intense reflections	0.042
Weighted residual factors for significantly intense reflections	0.0988
Weighted residual factors for all reflections included in the refinement	0.1081
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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 1.	1502853.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502853.cif
36807	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502853 via cif-deposit CGI script.	1502853.cif