Crystallography Open Database

Information card for entry 7130057

Preview

Coordinates	7130057.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N O3
Calculated formula	C29 H21 N O3
SMILES	c12ccccc1[C@H](c1ccccc1)C13[C@@H](c4ccccc4)c4ccccc4OC1(OC=N3)O2.c12ccccc1[C@@H](c1ccccc1)C13[C@H](c4ccccc4)c4ccccc4OC1(OC=N3)O2
Title of publication	Diastereodivergent synthesis of chromeno[2,3-b]chromenes by tuning the full reactivity centers of isocyanoacetate
Authors of publication	Wang, Lei; Huang, Zitong; Guo, Xiaoyu; Liu, Jian; Dong, Jinhuan; Xu, Xianxiu
Journal of publication	Chemical Communications
Year of publication	2022
a	13.1119 ± 0.0005 Å
b	14.6483 ± 0.0004 Å
c	12.6716 ± 0.0005 Å
α	90°
β	117.937 ± 0.005°
γ	90°
Cell volume	2150.17 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0434
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1018
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
274896 (current)	2022-05-05	cif/ Adding structures of 7130057, 7130058 via cif-deposit CGI script.	7130057.cif