Crystallography Open Database

Information card for entry 4037233

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Coordinates	4037233.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N2 O6
Calculated formula	C19 H24 N2 O6
SMILES	O=C1O[C@@H]([C@@H](N1C(=O)[C@H]1OC[C@H]1NC(=O)OC(C)(C)C)C)c1ccccc1
Title of publication	Synthetic Access to All Four Stereoisomers of Oxetin.
Authors of publication	Kassir, Ahmad F.; Ragab, Sherif S.; Nguyen, Thao A. M.; Charnay-Pouget, Florence; Guillot, Régis; Scherrmann, Marie-Christine; Boddaert, Thomas; Aitken, David J.
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	20
Pages of publication	9983 - 9991
a	7.1423 ± 0.0003 Å
b	10.4505 ± 0.0005 Å
c	25.2828 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1887.12 ± 0.15 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0392
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.0811
Weighted residual factors for all reflections included in the refinement	0.0832
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
235839 (current)	2019-11-24	cif/ Adding structures of 4037233 via cif-deposit CGI script.	4037233.cif