Crystallography Open Database

Information card for entry 2021760

2021759 << 2021760 >> 2021761

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Structure parameters

Chemical name	(1<i>S</i>,2<i>R</i>)-2-[(3<i>R</i>,4<i>S</i>)-3-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1,2-diphenylethanol
Formula	C30 H29 N O
Calculated formula	C30 H29 N O
SMILES	C1N([C@@H]([C@H](c2ccccc12)c1ccccc1)C)[C@@H]([C@@H](O)c1ccccc1)c1ccccc1
Title of publication	Crystal structure of (1S,2R)-2-[(3R,4S)-3-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-2-yl]-1,2-diphenylethanol
Authors of publication	Ben Ali, Karim; Retailleau, Pascal
Journal of publication	Acta Crystallographica Section E Crystallographic Communications
Year of publication	2019
Journal volume	75
Journal issue	10
Pages of publication	1399
a	7.3009 ± 0.0008 Å
b	11.0552 ± 0.0011 Å
c	30.006 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2421.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0443
Residual factor for significantly intense reflections	0.0379
Weighted residual factors for significantly intense reflections	0.0791
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
217959 (current)	2019-09-04	cif/ hkl/ Adding structures of 2021760 via cif-deposit CGI script.	2021760.cif 2021760.hkl