Crystallography Open Database

Information card for entry 7061620

Preview

Coordinates	7061620.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 Cl N O4 S
Calculated formula	C28 H24 Cl N O4 S
SMILES	S(=O)(=O)(N1c2c(c(c3c(c2OC(=O)C)ccc(Cl)c3)Cc2ccccc2)CC1)c1ccc(cc1)C
Title of publication	Rhodium(i)-catalysed cycloisomerisation/6π electrocyclisation of 5-(ethynylamino)pent-2-yn-1-yl esters to 2,3-dihydrobenzo[f]indoles
Authors of publication	Merrett, James Theodore; Chen, Xiaoyu; Kyne, Sara Helen; Harode, Mandeep; Chan, Philip Wai Hong
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	28
Pages of publication	13519 - 13523
a	9.8638 ± 0.0004 Å
b	10.1729 ± 0.0003 Å
c	13.2234 ± 0.0005 Å
α	98.27 ± 0.003°
β	94.546 ± 0.003°
γ	114.109 ± 0.003°
Cell volume	1184.47 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for significantly intense reflections	0.1049
Weighted residual factors for all reflections included in the refinement	0.1103
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
277123 (current)	2022-08-06	cif/ Updating files of 7061620 Original log message: Adding full bibliography for 7061620.cif.	7061620.cif
276303	2022-06-28	cif/ Adding structures of 7061620 via cif-deposit CGI script.	7061620.cif