Crystallography Open Database

Information card for entry 1507643

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Structure parameters

Formula	C12 H15 Cl N4 O7
Calculated formula	C12 H15 Cl N4 O7
SMILES	ClC1=C(N)c2nc(cc(c2C(=O)C1=O)C(=O)NC)C(=O)N.O.O.O
Title of publication	Ammosamide D, an Oxidatively Ring Opened Ammosamide Analog from a Marine-Derived Streptomyces variabilis.
Authors of publication	Pan, Ende; Jamison, Matthew; Yousufuddin, Muhammed; Macmillan, John B.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	9
Pages of publication	2390 - 2393
a	7.4256 ± 0.001 Å
b	9.7072 ± 0.0013 Å
c	10.579 ± 0.0014 Å
α	92.607 ± 0.001°
β	94.56 ± 0.002°
γ	94.16 ± 0.001°
Cell volume	757.13 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.1102
Weighted residual factors for all reflections included in the refinement	0.1122
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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.	1507643.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.	1507643.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507643.cif
57600	2012-05-18	cif/ Adding structures of 1507643 via cif-deposit CGI script.	1507643.cif