Crystallography Open Database

Information card for entry 1503951

Preview

Coordinates	1503951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N O2
Calculated formula	C20 H25 N O2
SMILES	O=C1N(c2c3[C@@H]1C([C@@H]1CCC([C@H](c3ccc2)C1=O)(C)C)(C)C)C.O=C1N(c2c3[C@H]1C([C@H]1CCC([C@@H](c3ccc2)C1=O)(C)C)(C)C)C
Title of publication	Concise synthesis of the bicyclic scaffold of N-methylwelwitindolinone C isothiocyanate via an indolyne cyclization.
Authors of publication	Tian, Xia; Huters, Alexander D.; Douglas, Colin J.; Garg, Neil K.
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	11
Pages of publication	2349 - 2351
a	12.846 ± 0.002 Å
b	17.476 ± 0.003 Å
c	15.118 ± 0.002 Å
α	90°
β	90.186 ± 0.002°
γ	90°
Cell volume	3393.9 ± 0.9 Å³
Cell temperature	260 ± 2 K
Ambient diffraction temperature	260 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0906
Residual factor for significantly intense reflections	0.0516
Weighted residual factors for significantly intense reflections	0.1352
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	0.925
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.	1503951.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503951.cif
39209	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503951 via cif-deposit CGI script.	1503951.cif