Crystallography Open Database

Information card for entry 8104790

Preview

Coordinates	8104790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H36 N2 O4
Calculated formula	C33 H36 N2 O4
SMILES	N(C[C@H](O)c1cc(NC=O)c(OCc2ccccc2)cc1)([C@@H](Cc1ccc(OC)cc1)C)Cc1ccccc1.N(C[C@@H](O)c1cc(NC=O)c(OCc2ccccc2)cc1)([C@H](Cc1ccc(OC)cc1)C)Cc1ccccc1
Title of publication	Crystal structure of N-(5-(2-(benzyl(1-(4-methoxyphenyl)propan-2-yl)amino)-1-hydroxyethyl)-2-(benzyloxy)phenyl)formamide, C33H36N2O4
Authors of publication	Xu, Qin-Juan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	3
Pages of publication	647 - 649
a	15.3543 ± 0.0017 Å
b	14.7958 ± 0.0017 Å
c	25.496 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	5792.2 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0745
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1219
Weighted residual factors for all reflections included in the refinement	0.1402
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
273790 (current)	2022-03-18	cif/ Adding structures of 8104790 via cif-deposit CGI script.	8104790.cif