Crystallography Open Database

Information card for entry 4038712

Preview

Coordinates	4038712.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	methyl 7-carbamoyl-8-methyl-1,2,3,4,5,7,7a,8,12b,12c-decahydrocyclohepta[5,6] pyridazino[3,4-b]indole-12c-carboxylate
Formula	C19 H24 N4 O3
Calculated formula	C19 H24 N4 O3
Title of publication	Synthesis of Polycyclic Fused Indoline Scaffolds through a Substrate-Guided Reactivity Switch.
Authors of publication	Ciccolini, Cecilia; Mari, Giacomo; Gatti, Francesco G.; Gatti, Giuseppe; Giorgi, Gianluca; Mantellini, Fabio; Favi, Gianfranco
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	16.3776 ± 0.0009 Å
b	13.3941 ± 0.0006 Å
c	16.6146 ± 0.0008 Å
α	90°
β	92.047 ± 0.005°
γ	90°
Cell volume	3642.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0767
Residual factor for significantly intense reflections	0.05
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
255563 (current)	2020-08-22	cif/ Adding structures of 4038712 via cif-deposit CGI script.	4038712.cif