Crystallography Open Database

Information card for entry 1507867

Preview

Coordinates	1507867.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H30 N2 O6
Calculated formula	C23 H30 N2 O6
SMILES	O1[C@]23Nc4c([C@@]53CC[N+]3([C@H](C2=O)[C@H]([C@@]5(C1)C(=O)[O-])/C(=C\C)C3)C)cccc4.OC.OC
Title of publication	Calophyline A, a new rearranged monoterpenoid indole alkaloid from Winchia calophylla.
Authors of publication	Li, Li-Mei; Yang, Tai; Liu, Yang; Liu, Jin; Li, Min-Hui; Wang, Yan-Tang; Yang, Shu-Xia; Zou, Qiang; Li, Guo-You
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	3450 - 3453
a	10.1186 ± 0.0003 Å
b	12.1557 ± 0.0003 Å
c	16.747 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2059.86 ± 0.09 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0479
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.1059
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 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.	1507867.cif
113467	2014-05-13	cif/ Updating files of 1507867 Original log message: Adding full bibliography for 1507867.cif.	1507867.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507867.cif
62353	2012-07-07	cif/ Adding structures of 1507867 via cif-deposit CGI script.	1507867.cif