Crystallography Open Database

Information card for entry 1555443

Preview

Coordinates	1555443.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H32 Br N3 O3
Calculated formula	C28 H32 Br N3 O3
SMILES	Brc1ccc(CN2N=C(c3c(N(C2=O)CC(=O)OC(C)(C)C)cccc3)C(CC=C)CC=C)cc1
Title of publication	Chemoselective Alkylation for Diversity-Oriented Synthesis of 1,3,4-Benzotriazepin-2-ones and Pyrrolo[1,2][1,3,4]benzotriazepin-6-ones, Potential Turn Surrogates.
Authors of publication	Douchez, Antoine; Lubell, William D.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	24
Pages of publication	6046 - 6049
a	16.0245 ± 0.0009 Å
b	8.5681 ± 0.0005 Å
c	19.233 ± 0.0011 Å
α	90°
β	95.076 ± 0.002°
γ	90°
Cell volume	2630.3 ± 0.3 Å³
Cell temperature	105 K
Ambient diffraction temperature	105 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.073
Weighted residual factors for all reflections included in the refinement	0.0746
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238685 (current)	2019-11-24	cif/ Adding structures of 1555443, 1555444 via cif-deposit CGI script.	1555443.cif