Crystallography Open Database

Information card for entry 8105503

Preview

Coordinates	8105503.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H46 Cl N O5
Calculated formula	C24 H46 Cl N O5
SMILES	C1C[C@@H](CC2=CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@@H]2[C@@]1([C@H](C)[NH+](C)C)O2)C)OC.[Cl-].O.O.O
Title of publication	Crystal structure of (1S)-N-(chloromethyl)-1-((4S,6aR,8aS, 8bR,9aR)-4-methoxy-6a,8a-dimethyl-1,3,4, 5,6,6a,6b,7,8,8a,9a,10,10a,10b-tetradecahydro-8bH-naphtho[2′,1′:4,5] indeno[1,2-b]oxiren-8b-yl)-N-methylethan-1-amine, C24H46ClNO5
Authors of publication	Ning, Xue-Jing; Yang, Xiao-Bin; Du, Jiang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2020
Journal volume	235
Journal issue	6
Pages of publication	1493 - 1494
a	7.5992 ± 0.0003 Å
b	9.6634 ± 0.0005 Å
c	34.7499 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2551.8 ± 0.2 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
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	0.0822
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1479
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
276234 (current)	2022-06-24	cif/ Adding structures of 8105503 via cif-deposit CGI script.	8105503.cif