Crystallography Open Database

Information card for entry 1544476

Preview

Coordinates	1544476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H20 Br N O2
Calculated formula	C29 H20 Br N O2
SMILES	Brc1ccc(C(=O)N2c3c4c(oc3c3ccccc3C[C@H]2c2ccccc2)cccc4)cc1
Title of publication	A Hydrogenation/Oxidative Fragmentation Cascade for Synthesis of Chiral 4,5-Dihydro-1H-benzo[d]azepin-1-ones.
Authors of publication	Shen, Hong-Qiang; Gao, Xiang; Liu, Cong; Hu, Shu-Bo; Zhou, Yong-Gui
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	22
Pages of publication	5920 - 5923
a	9.7525 ± 0.0012 Å
b	12.6566 ± 0.0016 Å
c	18.224 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2249.5 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0633
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0871
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
189951 (current)	2017-01-06	cif/ Updating files of 1544476, 1544477 Original log message: Adding full bibliography for 1544476--1544477.cif.	1544476.cif
188915	2016-12-05	cif/ Updating files of 1544476, 1544477 Original log message: Adding full bibliography for 1544476--1544477.cif.	1544476.cif
187823	2016-11-05	cif/ Adding structures of 1544476 via cif-deposit CGI script.	1544476.cif