Crystallography Open Database

Information card for entry 1504453

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Structure parameters

Formula	C37 H45 N O5
Calculated formula	C37 H45 N O5
SMILES	N1(c2c3cc4OCOc4cc3ccc2c2c([C@H]1CC1=C[C@@H]3[C@@H](CC1)[C@](OC)(CC[C@H]3C(C)C)C)c(OC)c(OC)cc2)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	6.9588 ± 0.0017 Å
b	12.409 ± 0.003 Å
c	18.863 ± 0.004 Å
α	90°
β	90 ± 0.02°
γ	90°
Cell volume	1628.9 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.2198
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1113
Weighted residual factors for all reflections included in the refinement	0.1645
Goodness-of-fit parameter for all reflections included in the refinement	0.927
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.	1504453.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1504453.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504453.cif
42072	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504453 via cif-deposit CGI script.	1504453.cif