Crystallography Open Database

Information card for entry 4029459

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Structure parameters

Formula	C18 H17 Cl O3
Calculated formula	C18 H17 Cl O3
SMILES	Clc1ccc([C@@H]2[C@H](O)c3c(c(OC)ccc3OC)C=C2)cc1
Title of publication	Nickel-catalyzed asymmetric ring opening of oxabenzonorbornadienes with arylboronic acids.
Authors of publication	Zeng, Zhongyi; Yang, Dingqiao; Long, Yuhua; Pan, Xuejing; Huang, Guobao; Zuo, Xiongjun; Zhou, Wen
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	11
Pages of publication	5249 - 5257
a	4.878 ± 0.002 Å
b	16.418 ± 0.007 Å
c	19.847 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	1589.5 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1562
Residual factor for significantly intense reflections	0.0657
Weighted residual factors for significantly intense reflections	0.1505
Weighted residual factors for all reflections included in the refinement	0.1847
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4029459.cif
178473	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/94.	4029459.cif
119209	2014-07-05	cif/ Updating files of 4029459 Original log message: Adding full bibliography for 4029459.cif.	4029459.cif
114024	2014-05-21	cif/ Adding structures of 4029459 via cif-deposit CGI script.	4029459.cif