Crystallography Open Database

Information card for entry 1542352

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Coordinates	1542352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H72 N4 O19
Calculated formula	C52 H72 N4 O19
Title of publication	Two Routes to 4-Fluorobenzisoxazol-3-one in the Synthesis of a 5-HT4Partial Agonist
Authors of publication	Widlicka, Daniel W.; Murray, John C.; Coffman, Karen J.; Xiao, Chunguang; Brodney, Michael A.; Rainville, Joseph P.; Samas, Brian
Journal of publication	Organic Process Research & Development
Year of publication	2016
Journal volume	20
Journal issue	2
Pages of publication	233
a	11.4197 ± 0.0002 Å
b	15.8645 ± 0.0003 Å
c	16.2611 ± 0.0004 Å
α	66.72 ± 0.001°
β	86.95 ± 0.001°
γ	71.548 ± 0.001°
Cell volume	2558.26 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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