Crystallography Open Database

Information card for entry 1552693

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Structure parameters

Formula	C35 H45 N O5
Calculated formula	C35 H45 N O5
SMILES	O=C1N[C@]2(O)C=C1C(=O)[C@H]1[C@@]3(C(=C(C)[C@H]4[C@@H]5C[C@@H](C[C@@H]([C@H]5[C@H](Oc5ccc(cc5)C2)[C@H]14)C)C)[C@H](C(=C3)C)C)C.OC
Title of publication	Ascomylactams A-C, Cytotoxic 12- or 13-Membered-Ring Macrocyclic Alkaloids Isolated from the Mangrove Endophytic Fungus <i>Didymella</i> sp. CYSK-4, and Structure Revisions of Phomapyrrolidones A and C.
Authors of publication	Chen, Yan; Liu, Zhaoming; Huang, Yun; Liu, Lan; He, Jianguo; Wang, Lan; Yuan, Jie; She, Zhigang
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	7
Pages of publication	1752 - 1758
a	20.9402 ± 0.0001 Å
b	7.0781 ± 0.0001 Å
c	20.5614 ± 0.0001 Å
α	90°
β	91.39 ± 0.001°
γ	90°
Cell volume	3046.65 ± 0.05 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0436
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.073
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552693.cif
222218	2019-11-04	cif/ Adding structures of 1552693 via cif-deposit CGI script.	1552693.cif