Crystallography Open Database

Information card for entry 1552263

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Structure parameters

Chemical name	(2-(4-(Hydroxymethyl)-4,5-dihydrooxazol-2-yl)phenyl)diphenylphosphine oxide
Formula	C22 H20 N O3 P
Calculated formula	C22 H20 N O3 P
SMILES	P(=O)(c1ccccc1C1=N[C@@H](CO1)CO)(c1ccccc1)c1ccccc1
Title of publication	A Mild Catalytic Synthesis of 2-Oxazolines via Oxetane Ring-Opening: Rapid Access to A Diverse Family of Natural Products
Authors of publication	Huang, Hai; Yang, Wen; Zhang, Zuliang; Lai, Zengwei; Sun, Jianwei
Journal of publication	Chemical Science
Year of publication	2019
a	9.5956 ± 0.0003 Å
b	9.7344 ± 0.0004 Å
c	10.4231 ± 0.0004 Å
α	90°
β	93.158 ± 0.003°
γ	90°
Cell volume	972.12 ± 0.06 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100.01 ± 0.1 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.002
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552263.cif
217732	2019-08-27	cif/ Adding structures of 1552263, 1552264 via cif-deposit CGI script.	1552263.cif