Crystallography Open Database

Information card for entry 4037826

Preview

Structure parameters

Formula	C24 H21 Cl O4
Calculated formula	C24 H21 Cl O4
SMILES	Clc1ccc(cc1)C(=O)Cc1c(cc(O)c(c1C)C(=O)OCC)c1ccccc1
Title of publication	Synthesis and Rhodium(II)-Mediated Cascade Cyclopropanation/Rearrangement/Isomerization of Diazo 2,3,5-Trisubstituted Furans: the Construction of Pentasubstituted Aromatic Compounds.
Authors of publication	Zhang, Jianfang; Yang, Qin; Zhu, Yang; Wang, Jianbo; Deng, Guisheng
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	23.621 ± 0.006 Å
b	10.647 ± 0.003 Å
c	16.385 ± 0.004 Å
α	90°
β	93.303 ± 0.013°
γ	90°
Cell volume	4113.9 ± 1.9 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0609
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4037826.cif
246982	2020-01-18	cif/ Adding structures of 4037826 via cif-deposit CGI script.	4037826.cif