Crystallography Open Database

Information card for entry 1542377

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Structure parameters

Formula	C28 H31 N5 O5
Calculated formula	C28 H31 N5 O5
SMILES	O[C@]1(c2c(N3[C@H]1NC(C3=O)(C)C)cccc2)C[C@H]1n2c(nc3c(cccc3)c2=O)[C@@](OC)(NC1=O)C(C)C
Title of publication	Neosartoryadins A and B, Fumiquinazoline Alkaloids from a Mangrove-Derived Fungus Neosartorya udagawae HDN13-313.
Authors of publication	Yu, Guihong; Zhou, Guoliang; Zhu, Meilin; Wang, Wei; Zhu, Tianjiao; Gu, Qianqun; Li, Dehai
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	244 - 247
a	12.6023 ± 0.0003 Å
b	13.271 ± 0.0004 Å
c	15.6239 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2613.02 ± 0.13 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	0.0385
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0971
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1542377.cif
175738	2016-02-04	cif/ Adding structures of 1542377 via cif-deposit CGI script.	1542377.cif