Crystallography Open Database

Information card for entry 1512269

Preview

Coordinates	1512269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 N2 O5
Calculated formula	C27 H36 N2 O5
SMILES	N12C(=O)[C@H](NC(=O)[C@@H](C(=O)C(=C[C@H](CC[C@@H](OC(=O)[C@H]1CCC2)C)C)C)C)Cc1ccccc1
Title of publication	Calcaripeptides a-C, cyclodepsipeptides from a calcarisporium strain.
Authors of publication	Silber, Johanna; Ohlendorf, Birgit; Labes, Antje; Näther, Christian; Imhoff, Johannes F.
Journal of publication	Journal of natural products
Year of publication	2013
Journal volume	76
Journal issue	8
Pages of publication	1461 - 1467
a	44.5917 ± 0.0012 Å
b	9.6204 ± 0.0002 Å
c	37.0616 ± 0.001 Å
α	90°
β	122.453 ± 0.002°
γ	90°
Cell volume	13416.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0782
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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.	1512269.cif
132061	2015-02-19	cif/1/51/22/ (antanas@koala.ibt.lt) Fixing author name for CIF 1512269.	1512269.cif
89051	2013-10-09	cif/ Adding structures of 1512269 via cif-deposit CGI script.	1512269.cif