Crystallography Open Database

Information card for entry 4032151

Preview

Coordinates	4032151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H17 Br O5
Calculated formula	C23 H17 Br O5
SMILES	Brc1cc([C@@H]2C(=O)Oc3cc4c(cc3[C@@H]2c2ccc(cc2)OC)OCO4)ccc1
Title of publication	N-Heterocyclic Carbene-Catalyzed [4 + 2] Cyclization of Saturated Carboxylic Acid with o-Quinone Methides through in Situ Activation: Enantioselective Synthesis of Dihydrocoumarins.
Authors of publication	Wang, Yuanfeng; Pan, Jian; Dong, Jingjiao; Yu, Chenxia; Li, Tuanjie; Wang, Xiang-Shan; Shen, Shide; Yao, Changsheng
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	3
Pages of publication	1790 - 1795
a	6.12 ± 0.003 Å
b	13.432 ± 0.006 Å
c	23.716 ± 0.01 Å
α	90°
β	90°
γ	90°
Cell volume	1949.5 ± 1.5 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	0.0951
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0659
Weighted residual factors for all reflections included in the refinement	0.078
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
193587 (current)	2017-03-04	cif/ Updating files of 4032151 Original log message: Adding full bibliography for 4032151.cif.	4032151.cif
190890	2017-01-25	cif/ Adding structures of 4032151 via cif-deposit CGI script.	4032151.cif