Crystallography Open Database

Information card for entry 1518717

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Structure parameters

Formula	C18 H27 B Br N O5 S
Calculated formula	C18 H27 B Br N O5 S
SMILES	Brc1sc(cc1CCCCCC)[B]12OC(=O)C[N]2(CC(=O)O1)C.O=C(C)C
Title of publication	Thienyl MIDA Boronate Esters as Highly Effective Monomers for Suzuki–Miyaura Polymerization Reactions
Authors of publication	Carrillo, Josué Ayuso; Ingleson, Michael J.; Turner, Michael L.
Journal of publication	Macromolecules
Year of publication	2015
Journal volume	48
Journal issue	4
Pages of publication	979
a	9.483 ± 0.0019 Å
b	13.115 ± 0.003 Å
c	17.336 ± 0.004 Å
α	90.88 ± 0.03°
β	99.38 ± 0.03°
γ	91.32 ± 0.03°
Cell volume	2126.3 ± 0.8 Å³
Cell temperature	150.02 ± 0.1 K
Ambient diffraction temperature	150.02 ± 0.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.129
Residual factor for significantly intense reflections	0.1028
Weighted residual factors for significantly intense reflections	0.2505
Weighted residual factors for all reflections included in the refinement	0.2668
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518717.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518717.cif
132957	2015-03-04	cif/ Updating files of 1518717 Original log message: Adding full bibliography for 1518717.cif.	1518717.cif
131672	2015-02-11	cif/ Adding structures of 1518717 via cif-deposit CGI script.	1518717.cif