Crystallography Open Database

Information card for entry 1558128

Preview

Coordinates	1558128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28.48 H23 Cl N O2
Calculated formula	C28 H23 Cl N O2
SMILES	Clc1c2c3c(cc1OC)C(=C(Oc1nc(c(c(c31)cc2)CCC)/C=C/C)/C=C/C)CCC
Title of publication	Double annulation of ortho- and peri-C‒H bonds of fused (hetero)arenes to unusual oxepino-pyridines
Authors of publication	Shankar, Majji; Rit, Raja K.; Sau, Somratan; Mukherjee, Kallol; Gandon, Vincent; Sahoo, Akhila K.
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	39
Pages of publication	10770 - 10777
a	14.5781 ± 0.0004 Å
b	9.3138 ± 0.0003 Å
c	18.8307 ± 0.0006 Å
α	90°
β	94.961 ± 0.003°
γ	90°
Cell volume	2547.21 ± 0.14 Å³
Cell temperature	295.5 ± 0.4 K
Ambient diffraction temperature	295.5 ± 0.4 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.13
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.2665
Weighted residual factors for all reflections included in the refinement	0.3098
Goodness-of-fit parameter for all reflections included in the refinement	1.112
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
258780 (current)	2020-11-06	cif/ Updating files of 1558127, 1558128, 1558129 Original log message: Adding full bibliography for 1558127--1558129.cif.	1558128.cif
252417	2020-05-28	cif/ Adding structures of 1558127, 1558128, 1558129 via cif-deposit CGI script.	1558128.cif