Crystallography Open Database

Information card for entry 8106557

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Coordinates	8106557.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Hydroisoquinolinium derivative
Chemical name	(S)-benzyl 3-(benzylcarbamoyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate
Formula	C25 H24 N2 O3
Calculated formula	C25 H24 N2 O3
SMILES	N1(Cc2ccccc2C[C@H]1C(=O)NCc1ccccc1)C(=O)OCc1ccccc1
Title of publication	Crystal structure of (S)-benzyl 3-(benzylcarba-moyl)-3,4-dihydroisoquinoline-2(1H)-carboxylate, C25H24N2O3
Authors of publication	Samipillai, Marivel; Govender, Thavendran; Kruger, Hendrik G.; Tricia, Naicker
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	3
Pages of publication	425 - 426
a	9.7404 ± 0.0005 Å
b	10.0985 ± 0.0005 Å
c	10.752 ± 0.0005 Å
α	90°
β	98.328 ± 0.003°
γ	90°
Cell volume	1046.45 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0252
Weighted residual factors for significantly intense reflections	0.0588
Weighted residual factors for all reflections included in the refinement	0.06
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
280533 (current)	2023-01-23	cif/ Adding structures of 8106557 via cif-deposit CGI script.	8106557.cif