Crystallography Open Database

Information card for entry 1540467

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Structure parameters

Formula	C17 H11 N3 O6
Calculated formula	C17 H11 N3 O6
SMILES	O=N(=O)c1ccc2nc(oc2c1)[C@@H]1[C@H]([C@H]1C=O)c1ccc(N(=O)=O)cc1.O=N(=O)c1ccc2nc(oc2c1)[C@H]1[C@@H]([C@@H]1C=O)c1ccc(N(=O)=O)cc1
Title of publication	Synergistic catalysis: cis-cyclopropanation of benzoxazoles
Authors of publication	Meazza, Marta; Light, Mark E.; Mazzanti, Andrea; Rios, Ramon
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	984
a	9.9877 ± 0.0005 Å
b	15.1541 ± 0.0007 Å
c	10.2131 ± 0.0006 Å
α	90°
β	103.161 ± 0.005°
γ	90°
Cell volume	1505.2 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.1725
Residual factor for significantly intense reflections	0.1503
Weighted residual factors for significantly intense reflections	0.3307
Weighted residual factors for all reflections included in the refinement	0.3428
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation probe	x-ray
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540467.cif
175903	2016-02-04	cif/ Updating files of 1540467 Original log message: Adding full bibliography for 1540467.cif.	1540467.cif
169913	2015-10-31	cif/ Adding structures of 1540467 via cif-deposit CGI script.	1540467.cif