Crystallography Open Database

Information card for entry 1573825

Preview

Coordinates	1573825.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H32 N2 O2
Calculated formula	C38 H32 N2 O2
SMILES	CC(=O)c1c(c(cn1Cc1ccccc1)c1c(c(C(=O)C)n(c1)Cc1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Synthesis of the 3,3'-bipyrrole scaffold from diyne.
Authors of publication	Zhang, Wentao; Wang, Luyao; Zhou, Yufeng; Chen, Zhifang; Xiong, Heng-Ying; Zhang, Guangwu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2025
Journal volume	23
Journal issue	10
Pages of publication	2463 - 2466
a	26.2762 ± 0.0011 Å
b	10.1154 ± 0.0003 Å
c	12.3299 ± 0.0005 Å
α	90°
β	116.268 ± 0.005°
γ	90°
Cell volume	2938.8 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0486
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.0925
Weighted residual factors for all reflections included in the refinement	0.0987
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation probe	x-ray
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
299059 (current)	2025-04-05	cif/ Updating files of 1573822, 1573823, 1573824, 1573825 Original log message: Adding full bibliography for 1573822--1573825.cif.	1573825.cif
297558	2025-02-01	cif/ Adding structures of 1573822, 1573823, 1573824, 1573825 via cif-deposit CGI script.	1573825.cif