Crystallography Open Database

Information card for entry 4027068

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Structure parameters

Formula	C17 H15 N O2
Calculated formula	C17 H15 N O2
SMILES	c1(ccccc1)C(c1c(c2ccccc2)oc(C)n1)O
Title of publication	Unexpected Synthesis of 2,4,5-Trisubstituted Oxazoles via a Tandem Aza-Wittig/Michael/Isomerization Reaction of Vinyliminophosphorane
Authors of publication	Hai Xie; Ding Yuan; Ming-Wu Ding
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	2954 - 2958
a	19.856 ± 0.004 Å
b	7.346 ± 0.0013 Å
c	20.945 ± 0.004 Å
α	90°
β	116.514 ± 0.002°
γ	90°
Cell volume	2733.8 ± 0.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0548
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1358
Weighted residual factors for all reflections included in the refinement	0.1429
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027068.cif
178449	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/70.	4027068.cif
81136	2013-04-14	cif/ Adding structures of 4027068 via cif-deposit CGI script.	4027068.cif