Crystallography Open Database

Information card for entry 1542992

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Structure parameters

Formula	C19 H18 N2 O7
Calculated formula	C19 H18 N2 O7
SMILES	c1(cc(cc(c1)C(=O)OC[C@H]1C[C@@H](O[C@@H]1c1ccccc1)C)N(=O)=O)N(=O)=O.c1(cc(cc(c1)C(=O)OC[C@@H]1C[C@H](O[C@H]1c1ccccc1)C)N(=O)=O)N(=O)=O
Title of publication	Stereocontrolled (Me3Si)3SiH-Mediated Radical and Ionic Hydride Transfer in Synthesis of 2,3,5-Trisubstituted THF.
Authors of publication	Grélaud, Simon; Desvergnes, Valérie; Landais, Yannick
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	7
Pages of publication	1542 - 1545
a	8.1304 ± 0.0002 Å
b	10.1754 ± 0.0003 Å
c	12.5578 ± 0.0008 Å
α	68.602 ± 0.005°
β	84.781 ± 0.006°
γ	69.582 ± 0.005°
Cell volume	905.74 ± 0.08 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for significantly intense reflections	0.1388
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1542992.cif
181382	2016-04-04	cif/ Adding structures of 1542992 via cif-deposit CGI script.	1542992.cif