Crystallography Open Database

Information card for entry 4032642

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Structure parameters

Formula	C16 H20 N2 O
Calculated formula	C16 H20 N2 O
SMILES	OCC(=C\[C@@H]1c2cccc3[nH]cc(C[C@H]1NC)c23)\C
Title of publication	Total Synthesis of (-)-Chanoclavine I and an Oxygen-Substituted Ergoline Derivative.
Authors of publication	Lu, Jia-Tian; Shi, Zi-Fa; Cao, Xiao-Ping
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	15
Pages of publication	7774 - 7782
a	8.7997 ± 0.0004 Å
b	10.3121 ± 0.0005 Å
c	15.5615 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1412.1 ± 0.12 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	0.095
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1082
Weighted residual factors for all reflections included in the refinement	0.1324
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032642.cif
200702	2017-09-12	cif/ Updating files of 4032642 Original log message: Adding full bibliography for 4032642.cif.	4032642.cif
198761	2017-07-18	cif/ Adding structures of 4032642 via cif-deposit CGI script.	4032642.cif