Crystallography Open Database

Information card for entry 1552692

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Structure parameters

Formula	C34 H41 N O4
Calculated formula	C34 H41 N O4
SMILES	O1[C@H]2[C@H]3[C@H]([C@@H]4C[C@@H](C[C@@H]([C@@H]24)C)C)C(=C2[C@@]([C@@H]3C(=O)[C@@H]3C(=O)NC(=O)[C@H]3Cc3ccc1cc3)(C=C([C@@H]2C)C)C)C
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	12.1967 ± 0.0002 Å
b	16.4091 ± 0.0003 Å
c	47.1373 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	9433.9 ± 0.3 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	0.0731
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1312
Weighted residual factors for all reflections included in the refinement	0.1392
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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.	1552692.cif
275856	2022-06-07	cif/1: Fixing Z values and formulae	1552692.cif
222217	2019-11-04	cif/ Adding structures of 1552692 via cif-deposit CGI script.	1552692.cif