Crystallography Open Database

Information card for entry 1505385

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Structure parameters

Formula	C21 H18 N2 O8
Calculated formula	C21 H18 N2 O8
SMILES	O([C@H]1CC=CC(=O)OC[C@@H](C)c2ccccc12)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1.O([C@@H]1CC=CC(=O)OC[C@H](C)c2ccccc12)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
Title of publication	Application of the intramolecular Yamamoto vinylogous aldol reaction to the synthesis of macrolides.
Authors of publication	Abramite, Joseph A.; Sammakia, Tarek
Journal of publication	Organic letters
Year of publication	2007
Journal volume	9
Journal issue	11
Pages of publication	2103 - 2106
a	10.0686 ± 0.0005 Å
b	22.4772 ± 0.0013 Å
c	10.2181 ± 0.0006 Å
α	90°
β	112.67 ± 0.001°
γ	90°
Cell volume	2133.8 ± 0.2 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1083
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
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.	1505385.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.	1505385.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505385.cif
45563	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505385 via cif-deposit CGI script.	1505385.cif