Crystallography Open Database

Information card for entry 1504894

Preview

Coordinates	1504894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H26 N2 O7
Calculated formula	C23 H26 N2 O7
SMILES	C1(C(=O)OC)(C(=O)OC)NC(CN1c1ccc(cc1)C(=O)OC)COCc1ccccc1
Title of publication	Total synthesis of (-)-aplaminal.
Authors of publication	Smith, 3rd, Amos B; Liu, Zhuqing
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	19
Pages of publication	4363 - 4365
a	8.1331 ± 0.0008 Å
b	10.3107 ± 0.0009 Å
c	13.9669 ± 0.0013 Å
α	74.793 ± 0.008°
β	78.913 ± 0.009°
γ	74.581 ± 0.007°
Cell volume	1080.05 ± 0.18 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 1 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0473
Weighted residual factors for significantly intense reflections	0.118
Weighted residual factors for all reflections included in the refinement	0.1296
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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.	1504894.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504894.cif
42441	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504894 via cif-deposit CGI script.	1504894.cif