Crystallography Open Database

Information card for entry 1502532

Preview

Coordinates	1502532.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H26 N2 O2
Calculated formula	C21 H26 N2 O2
SMILES	O=C(OCC)C[C@@H]1[C@]2(N(CCc3c2[nH]c2c3cccc2)CC\1=C\C)C.O=C(OCC)C[C@H]1[C@@]2(N(CCc3c2[nH]c2c3cccc2)CC\1=C\C)C
Title of publication	Fast and protecting-group-free synthesis of (±)-subincanadine C.
Authors of publication	Yu, Fangmiao; Cheng, Bin; Zhai, Hongbin
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	21
Pages of publication	5782 - 5783
a	10.3739 ± 0.001 Å
b	15.4972 ± 0.0014 Å
c	11.9293 ± 0.0011 Å
α	90°
β	102.157 ± 0.002°
γ	90°
Cell volume	1874.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1418
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0768
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	0.846
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.	1502532.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502532.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1502532.cif
35825	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1502532 via cif-deposit CGI script.	1502532.cif