Crystallography Open Database

Information card for entry 1504728

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Structure parameters

Formula	C16 H17 N O4
Calculated formula	C16 H17 N O4
SMILES	O[C@H]1[C@H](OC(=O)c2c1cccc2)[C@@H](Cc1nc(oc1)C)C.O[C@@H]1[C@@H](OC(=O)c2c1cccc2)[C@H](Cc1nc(oc1)C)C
Title of publication	Oxidative rearrangements of isobenzofurans: studies toward the synthesis of the ajudazols.
Authors of publication	Hobson, Stephen J.; Parkin, Andrew; Marquez, Rodolfo
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	13
Pages of publication	2813 - 2816
a	8.3707 ± 0.0004 Å
b	7.7537 ± 0.0003 Å
c	22.1213 ± 0.001 Å
α	90°
β	94.832 ± 0.002°
γ	90°
Cell volume	1430.66 ± 0.11 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.1063
Residual factor for significantly intense reflections	0.056
Weighted residual factors for all reflections	0.1332
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	0.9678
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.	1504728.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504728.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504728.cif
42320	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504728 via cif-deposit CGI script.	1504728.cif