Crystallography Open Database

Information card for entry 7153023

Preview

Structure parameters

Formula	C36 H42 Br Cl3 N O3 P
Calculated formula	C36 H42 Br Cl3 N O3 P
SMILES	C(=O)(c1ccc(cc1)Br)Oc1ccccc1C(C(C#N)=C([O-])c1ccccc1)[P+](CCCC)(CCCC)CCCC.C(Cl)(Cl)Cl
Title of publication	Chemoselective synthesis of tetrasubstituted furans via intramolecular Wittig reactions: mechanism and theoretical analysis.
Authors of publication	Lee, Yu-Ting; Lee, Yen-Te; Lee, Chia-Jui; Sheu, Chia-Ning; Lin, Bo-Yu; Wang, Jeng-Han; Lin, Wenwei
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	31
Pages of publication	5156 - 5161
a	8.8458 ± 0.0002 Å
b	27.2982 ± 0.0006 Å
c	15.4284 ± 0.0003 Å
α	90°
β	92.079 ± 0.001°
γ	90°
Cell volume	3723.11 ± 0.14 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1318
Residual factor for significantly intense reflections	0.0712
Weighted residual factors for significantly intense reflections	0.1846
Weighted residual factors for all reflections included in the refinement	0.2346
Goodness-of-fit parameter for all reflections included in the refinement	1.143
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7153023.cif
180316	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/30.	7153023.cif
87731	2013-08-27	cif/ Adding structures of 7153022, 7153023, 7153024, 7153025 via cif-deposit CGI script.	7153023.cif