Crystallography Open Database

Information card for entry 1502835

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Structure parameters

Formula	C21 H22 N2 O2
Calculated formula	C21 H22 N2 O2
SMILES	N1C2=C(C(=O)OC)CC3=C(C=CCN4[C@@H]3[C@]2(c2c1cccc2)CC4)C
Title of publication	Melotenine A, a cytotoxic monoterpenoid indole alkaloid from Melodinus tenuicaudatus.
Authors of publication	Feng, Tao; Li, Yan; Liu, Ya-Ping; Cai, Xiang-Hai; Wang, Yuan-Yuan; Luo, Xiao-Dong
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	968 - 971
a	6.5866 ± 0.0013 Å
b	10.932 ± 0.002 Å
c	24.192 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1741.9 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1489
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1028
Weighted residual factors for all reflections included in the refinement	0.1376
Goodness-of-fit parameter for all reflections included in the refinement	0.914
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1502835.cif
176729	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.	1502835.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502835.cif
36794	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502835 via cif-deposit CGI script.	1502835.cif