Crystallography Open Database

Information card for entry 7239279

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Structure parameters

Formula	C20 H21 B N2 O
Calculated formula	C20 H21 B N2 O
Title of publication	A Divalent Protecting Group for Benzoxaboroles.
Authors of publication	Vanveller, Brett; Aronoff, Matthew R.; Raines, Ronald T.
Journal of publication	RSC advances
Year of publication	2013
Journal volume	44
Journal issue	3
Pages of publication	21331 - 21334
a	7.628 ± 0.007 Å
b	19.796 ± 0.018 Å
c	21.5 ± 0.02 Å
α	90°
β	90°
γ	90°
Cell volume	3247 ± 5 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0748
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301866 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure.	7239279.cif
288505	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	7239279.cif
244631	2019-11-28	cif/ Adding structures of 7239279 via cif-deposit CGI script.	7239279.cif