Crystallography Open Database

Information card for entry 1558129

Preview

Coordinates	1558129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H45 N O
Calculated formula	C41 H45 N O
SMILES	O1c2nc(c(c3c2c2c(C(c4ccc(cc4)C(C)(C)C)=C1c1ccc(cc1)C(C)(C)C)cccc2cc3)CCC)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	15.001 ± 0.003 Å
b	10.5247 ± 0.0015 Å
c	22.239 ± 0.004 Å
α	90°
β	94.419 ± 0.008°
γ	90°
Cell volume	3500.7 ± 1.1 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223.12 K
Number of distinct elements	4
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	0.169
Residual factor for significantly intense reflections	0.0893
Weighted residual factors for significantly intense reflections	0.217
Weighted residual factors for all reflections included in the refinement	0.2635
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	1558129.cif
252417	2020-05-28	cif/ Adding structures of 1558127, 1558128, 1558129 via cif-deposit CGI script.	1558129.cif