Crystallography Open Database

Information card for entry 1507745

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Structure parameters

Formula	C18 H30 N2 O6
Calculated formula	C18 H30 N2 O6
SMILES	O1[C@H]([C@@]2(NC(=O)N(C)C)[C@@](OC1(C)C)([C@]1(OC(OC1)(C)C)C(=O)C2)C)C.O1[C@@H]([C@]2(NC(=O)N(C)C)[C@](OC1(C)C)([C@@]1(OC(OC1)(C)C)C(=O)C2)C)C
Title of publication	Diastereocontrolled Construction of Pactamycin's Complex Ureido Triol Functional Array.
Authors of publication	Malinowski, Justin T.; McCarver, Stefan J.; Johnson, Jeffrey S.
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	11
Pages of publication	2878 - 2881
a	10.7574 ± 0.0003 Å
b	12.2142 ± 0.0003 Å
c	15.6004 ± 0.0004 Å
α	90°
β	108.304 ± 0.002°
γ	90°
Cell volume	1946.07 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.06
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1111
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507745.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.	1507745.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507745.cif
59834	2012-06-13	cif/ Adding structures of 1507745 via cif-deposit CGI script.	1507745.cif