Crystallography Open Database

Information card for entry 4035021

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Structure parameters

Formula	C18 H19 Br N O5 P
Calculated formula	C18 H19 Br N O5 P
SMILES	Brc1ccc(C(=N\O)\C[C@H]2O[C@@H](P(=O)(OC)OC)c3c2cccc3)cc1
Title of publication	Organocatalytic, Chemoselective Hydrophosphenylation/oxa-Michael Addition Cascade toward Diastereo- and Enantioenriched 1,3-Dihydroisobenzofuryl Phosphonates.
Authors of publication	Hazra, Gurupada; Pratap, Shiv; Ghorai, Prasanta
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	17
Pages of publication	9654 - 9666
a	7.1638 ± 0.0004 Å
b	7.3976 ± 0.0004 Å
c	18.5628 ± 0.001 Å
α	90°
β	96.411 ± 0.002°
γ	90°
Cell volume	977.58 ± 0.09 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0793
Residual factor for significantly intense reflections	0.0487
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.1195
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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