Crystallography Open Database

Information card for entry 1520706

1520705 << 1520706 >> 1520707

Preview

Coordinates	1520706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 N2 O3
Calculated formula	C22 H20 N2 O3
Title of publication	γ-Turn Mimicry with Benzodiazepinones and Pyrrolobenzodiazepinones Synthesized from a Common Amino Ketone Intermediate.
Authors of publication	Dörr, Aurélie A; Lubell, William D.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	3592 - 3595
a	15.2406 ± 0.0006 Å
b	5.6664 ± 0.0002 Å
c	20.6863 ± 0.0009 Å
α	90°
β	94.254 ± 0.002°
γ	90°
Cell volume	1781.53 ± 0.12 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0455
Residual factor for significantly intense reflections	0.0377
Weighted residual factors for significantly intense reflections	0.1006
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
154784 (current)	2015-09-06	cif/ Updating files of 1520704, 1520705, 1520706 Original log message: Adding full bibliography for 1520704--1520706.cif.	1520706.cif
139824	2015-07-01	cif/ Adding structures of 1520706 via cif-deposit CGI script.	1520706.cif