Crystallography Open Database

Information card for entry 1554891

Preview

Coordinates	1554891.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 Cl O5
Calculated formula	C21 H21 Cl O5
SMILES	Clc1ccc(cc1)[C@@H]1[C@@H]2[C@@H](O[C@](O)(C(=O)OCC)C1)Oc1c(C2)cccc1
Title of publication	Organocatalytic asymmetric synthesis of both cis- and trans-configured pyrano[2,3-b]chromenes via different dehydration pathways
Authors of publication	Lv, Xue-Jiao; Zhao, Wei-Wei; Chen, Ying-Han; Wan, Sheng-Biao; Liu, Yan-Kai
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	12
Pages of publication	1972
a	7.229 ± 0.004 Å
b	11.212 ± 0.006 Å
c	22.921 ± 0.012 Å
α	90°
β	90°
γ	90°
Cell volume	1857.8 ± 1.7 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 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	0.1004
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1835
Weighted residual factors for all reflections included in the refinement	0.2015
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
238183 (current)	2019-11-24	cif/ Adding structures of 1554891, 1554892, 1554893 via cif-deposit CGI script.	1554891.cif