Crystallography Open Database

Information card for entry 1554404

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Coordinates	1554404.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	zwm-132
Formula	C29 H37 N O7
Calculated formula	C29 H37 N O7
SMILES	N(c1c(cccc1)[C@@]1(O)C(=O)[C@@]2([C@@]3([C@@](O)(CC[C@H]2C1)C1=CC(=O)[C@H](O[C@H]1CC3)C(O)(C)C)C)C)C(=O)C
Title of publication	Secopaxilline A, an indole-diterpenoid derivative from an aciduric Penicillium fungus, its identification and semisynthesis
Authors of publication	Fan, Yaqin; Wang, Yi; Fu, Peng; Chairoungdua, Arthit; Piyachaturawat, Pawinee; Zhu, Weiming
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	19
Pages of publication	2835
a	12.2892 ± 0.0006 Å
b	11.6999 ± 0.0005 Å
c	19.3795 ± 0.0009 Å
α	90°
β	103.521 ± 0.005°
γ	90°
Cell volume	2709.2 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0676
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1065
Weighted residual factors for all reflections included in the refinement	0.1205
Goodness-of-fit parameter for all reflections included in the refinement	1.033
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
237198 (current)	2019-11-24	cif/ Adding structures of 1554404 via cif-deposit CGI script.	1554404.cif