Crystallography Open Database

Information card for entry 1503787

Preview

Coordinates	1503787.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	RSK-VI-047
Chemical name	(R)-tert-Butyl 1-(3-Bromophenyl)-7-methoxy-3,4-dihydro-1H- pyrido[3,4-b]indole-2(9H)-carboxylate
Formula	C23 H25 Br N2 O3
Calculated formula	C23 H25 Br N2 O3
SMILES	[C@@H]1(N(CCc2c3ccc(cc3[nH]c12)OC)C(=O)OC(C)(C)C)c1cc(ccc1)Br
Title of publication	Weak Brønsted acid-thiourea co-catalysis: enantioselective, catalytic protio-Pictet-Spengler reactions.
Authors of publication	Klausen, Rebekka S.; Jacobsen, Eric N.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	4
Pages of publication	887 - 890
a	6.5763 ± 0.0001 Å
b	7.6247 ± 0.0001 Å
c	21.0655 ± 0.0003 Å
α	90°
β	98.511 ± 0.001°
γ	90°
Cell volume	1044.64 ± 0.03 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0537
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0981
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
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.	1503787.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503787.cif
39077	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503787 via cif-deposit CGI script.	1503787.cif