Crystallography Open Database

Information card for entry 1575894

Preview

Coordinates	1575894.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H17 N O
Calculated formula	C19 H17 N O
Title of publication	Gram-scale synthesis of (+)-elacestrant streamlined by iridium-catalyzed dynamic kinetic asymmetric hydrogenation of α-substituted tetralones.
Authors of publication	Zong, Yan; Zou, Xiaomei; Zhang, Shaoke; Chen, Gen-Qiang; Zhang, Xumu
Journal of publication	Chemical science
Year of publication	2025
Journal volume	16
Journal issue	43
Pages of publication	20376 - 20381
a	8.2953 ± 0.0007 Å
b	12.2541 ± 0.001 Å
c	14.4762 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1471.5 ± 0.2 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
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	0.0294
Residual factor for significantly intense reflections	0.0282
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.0707
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.34138 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
303622 (current)	2025-11-29	cif/ Updating files of 1575893, 1575894 Original log message: Adding full bibliography for 1575893--1575894.cif.	1575894.cif
302282	2025-09-30	cif/ Adding structures of 1575893, 1575894 via cif-deposit CGI script.	1575894.cif