Crystallography Open Database

Information card for entry 1505797

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Structure parameters

Formula	C23 H31 N O3
Calculated formula	C23 H31 N O3
SMILES	O=C1[C@@H]2C[C@H]3N(C[C@@H]4[C@]3([C@]31C1=C(CC4)CC[C@@H]1[C@@H](C3)C(=O)OC)C)C[C@H]2C
Title of publication	Daphniyunnines A-E, alkaloids from Daphniphyllum yunnanense.
Authors of publication	Zhang, Hua; Yang, Sheng-Ping; Fan, Cheng-Qi; Ding, Jian; Yue, Jian-Min
Journal of publication	Journal of natural products
Year of publication	2006
Journal volume	69
Journal issue	4
Pages of publication	553 - 557
a	6.8007 ± 0.0007 Å
b	11.2573 ± 0.0011 Å
c	24.747 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1894.6 ± 0.3 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	0.064
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1066
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505797.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505797.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505797.cif
47744	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1505797 via cif-deposit CGI script.	1505797.cif