Crystallography Open Database

Information card for entry 7241685

Preview

Coordinates	7241685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H15 N O
Calculated formula	C11 H15 N O
SMILES	c1ccc2c(c1)[C@@H](CC[C@H](C)N2)O.c1ccc2c(c1)N[C@@H](CC[C@@H]2O)C
Title of publication	Stereocontrolled addition of Grignard reagents to oxa-bridged benzazepines: highly efficient synthesis of functionalized benzazepine scaffolds
Authors of publication	Zhang, Yuewei; Bao, Qingqing; Zhang, Ning; Wang, Shuohang; Yu, Xue
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	68
Pages of publication	41802 - 41806
a	16.418 ± 0.002 Å
b	6.5616 ± 0.0009 Å
c	17.993 ± 0.002 Å
α	90°
β	94.892 ± 0.002°
γ	90°
Cell volume	1931.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
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	0.1178
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1383
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
259590 (current)	2020-12-06	cif/ Adding structures of 7241685 via cif-deposit CGI script.	7241685.cif