Crystallography Open Database

Information card for entry 7132486

Preview

Coordinates	7132486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H28 N2 O6
Calculated formula	C34 H28 N2 O6
SMILES	O=C(OCC)c1cn2c(c1C(=C=C(NC(=O)OCc1ccccc1)C(=O)OC)c1ccccc1)c1ccccc1cc2
Title of publication	Organocatalytic regio- and enantioselective C1-arylation of β,γ-alkynyl-α-imino esters with pyrrolo[2,1-<i>a</i>]isoquinolines.
Authors of publication	Zhang, Xuan; Song, Xiaoxiao; Ni, Qijian
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2024
Journal volume	60
Journal issue	7
Pages of publication	831 - 834
a	9.2858 ± 0.0006 Å
b	10.8685 ± 0.0007 Å
c	27.6229 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2787.8 ± 0.3 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 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	0.047
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.109
Weighted residual factors for all reflections included in the refinement	0.1124
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation probe	x-ray
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
289364 (current)	2024-02-04	cif/ Updating files of 7132486, 7132487 Original log message: Adding full bibliography for 7132486--7132487.cif.	7132486.cif
288356	2023-12-16	cif/ Adding structures of 7132486, 7132487 via cif-deposit CGI script.	7132486.cif