Crystallography Open Database

Information card for entry 1502827

Preview

Coordinates	1502827.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N2 O4
Calculated formula	C20 H24 N2 O4
SMILES	N1[C@H]2[C@@]3(CCN4CC[C@H]([C@H]2C(=O)OC)[C@@]2(O[C@H]2C)[C@H]34)c2ccccc12.O
Title of publication	Melodinines A-G, monoterpenoid indole alkaloids from Melodinus henryi.
Authors of publication	Feng, Tao; Cai, Xiang-Hai; Liu, Ya-Ping; Li, Yan; Wang, Yuan-Yuan; Luo, Xiao-Dong
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	1
Pages of publication	22 - 26
a	6.9521 ± 0.0009 Å
b	14.5835 ± 0.0019 Å
c	17.382 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1762.3 ± 0.4 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	0.067
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1529
Goodness-of-fit parameter for all reflections included in the refinement	0.956
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.	1502827.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502827.cif
36786	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502827 via cif-deposit CGI script.	1502827.cif