Crystallography Open Database

Information card for entry 1504452

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Structure parameters

Formula	C37 H45 N O5
Calculated formula	C37 H45 N O5
SMILES	O1c2cc3c(cc2OC1)c1N([C@@H](c2c(OC)c(OC)ccc2c1cc3)CC1=C[C@@H]2[C@H](CC1)[C@@](OC)(CC[C@H]2C(C)C)C)C
Title of publication	Dihydrobenzo[c]phenanthridine alkaloids from stem bark of Zanthoxylum nitidum.
Authors of publication	Yang, Cheng-Hui; Cheng, Ming-Jen; Chiang, Michael Y.; Kuo, Yueh-Hsiung; Wang, Chyi-Jia; Chen, Ih-Sheng
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	4
Pages of publication	669 - 673
a	6.415 ± 0.003 Å
b	19.316 ± 0.007 Å
c	26.196 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3246 ± 2 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0832
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1003
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	1504452.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.	1504452.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504452.cif
42071	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504452 via cif-deposit CGI script.	1504452.cif