Crystallography Open Database

Information card for entry 1552264

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Structure parameters

Chemical name	(2,2'-(propane-2,2-diyl)bis(4,5-dihydrooxazole-4,2-diyl))dimethanol
Formula	C25 H26 N2 O4
Calculated formula	C25 H26 N2 O4
SMILES	C([C@@H]1N=C(c2c3C4(c5c(C6=N[C@@H](CO)CO6)cccc5CC4)CCc3ccc2)OC1)O
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	12.1435 ± 0.0003 Å
b	10.3089 ± 0.0002 Å
c	8.5206 ± 0.0002 Å
α	90°
β	106.293 ± 0.003°
γ	90°
Cell volume	1023.82 ± 0.04 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0233
Residual factor for significantly intense reflections	0.023
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0612
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	1552264.cif
217732	2019-08-27	cif/ Adding structures of 1552263, 1552264 via cif-deposit CGI script.	1552264.cif