Crystallography Open Database

Information card for entry 7155842

Preview

Coordinates	7155842.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H25 N3 O2
Calculated formula	C23 H25 N3 O2
SMILES	O=C(NC(C)(C)C)C12N(C(=O)CC1)Cc1c(N=C2c2ccccc2)cccc1
Title of publication	Novel pyrrolobenzodiazepine and pyrroloquinazoline scaffolds synthesized by a simple and highly selective Ugi/cyclization sequence
Authors of publication	Garcia-Valverde, Maria; Pertejo, Pablo; Peña-Calleja, Pablo; Carreira-Barral, Israel; quesada, roberto; Cordero, Nicolás A.; Rodríguez, Francisco J.
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	9.1046 ± 0.0008 Å
b	15.0988 ± 0.0014 Å
c	14.5408 ± 0.0015 Å
α	90°
β	93.271 ± 0.006°
γ	90°
Cell volume	1995.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.0618
Weighted residual factors for significantly intense reflections	0.1384
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
199850 (current)	2017-08-19	cif/ Adding structures of 7155842, 7155843 via cif-deposit CGI script.	7155842.cif