Crystallography Open Database

Information card for entry 1508955

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Structure parameters

Formula	C25 H28 N2 O8
Calculated formula	C25 H28 N2 O8
SMILES	O1C[C@@H](N(C1=O)C(=O)C(=C\[C@H](C)[C@@H](O)c1cc(OC)cc(N(=O)=O)c1OC)\C)Cc1ccccc1
Title of publication	Asymmetric Total Syntheses of Ansamacrolactams (+)-Q-1047H-A-A and (+)-Q-1047H-R-A.
Authors of publication	Yang, Shouliang; Xi, Yumeng; Zhu, Rong; Wang, Lin; Chen, Jiahua; Yang, Zhen
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	4
Pages of publication	812 - 815
a	8.0877 ± 0.0016 Å
b	8.3009 ± 0.0017 Å
c	37.117 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2491.9 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1208
Weighted residual factors for all reflections included in the refinement	0.1227
Goodness-of-fit parameter for all reflections included in the refinement	1.181
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.	1508955.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.	1508955.cif
75511	2013-03-10	cif/ Adding structures of 1508955 via cif-deposit CGI script.	1508955.cif