Crystallography Open Database

Information card for entry 1506242

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Structure parameters

Formula	C42 H56 Cl2 N4 O12
Calculated formula	C42 H56 Cl2 N4 O12
SMILES	Clc1cc2N([C@H]3N([C@@H](C[C@@]3(O)c2cc1c1c(Cl)cc2N([C@H]3N([C@@H](C[C@@]3(O)c2c1)CO)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CO)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
Title of publication	Bidirectional synthesis of the central amino acid of chloptosin.
Authors of publication	Hong, Wen-Xu; Chen, Ling-Jun; Zhong, Chun-Long; Yao, Zhu-Jun
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	21
Pages of publication	4919 - 4922
a	27.991 ± 0.007 Å
b	27.991 ± 0.007 Å
c	20.057 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	13609 ± 7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.2038
Residual factor for significantly intense reflections	0.0963
Weighted residual factors for significantly intense reflections	0.2328
Weighted residual factors for all reflections included in the refinement	0.2847
Goodness-of-fit parameter for all reflections included in the refinement	0.859
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.	1506242.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.	1506242.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506242.cif
48115	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506242 via cif-deposit CGI script.	1506242.cif