Crystallography Open Database

Information card for entry 7160122

Preview

Coordinates	7160122.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1S,1aR,7bR)-1a-(4-chlorobenzoyl)-1-ethynyl-1a,7b-dihydrocyclopropa[c]chromen-2(1H)-one
Formula	C19 H11 Cl O3
Calculated formula	C19 H11 Cl O3
Title of publication	Synthesis of alkynyl cyclopropa[<i>c</i>]coumarins <i>via</i> propargyl sulfonium salts as C1 synthons.
Authors of publication	Chandrasekar, Lavanya; Hsieh, Yun-Zhen; Chou, Hao-Tse; Huang, Yu-Chen; Liu, Wei-Min
Journal of publication	Organic & biomolecular chemistry
Year of publication	2024
Journal volume	22
Journal issue	47
Pages of publication	9219 - 9230
a	7.1577 ± 0.0003 Å
b	19.5983 ± 0.0008 Å
c	21.4037 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3002.5 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1451
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
296693 (current)	2024-12-06	cif/ Updating files of 7160121, 7160122 Original log message: Adding full bibliography for 7160121--7160122.cif.	7160122.cif
294288	2024-08-30	cif/ Adding structures of 7160121, 7160122 via cif-deposit CGI script.	7160122.cif