Crystallography Open Database

Information card for entry 4123799

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Structure parameters

Formula	C20 H20 N2 O4
Calculated formula	C20 H20 N2 O4
SMILES	O1N2[C@@H]3[C@@]45C(Nc6c5cccc6)=C([C@@H](C3)[C@]1(C(=O)C)C[C@@H]2C4)C(=O)OC.O1N2[C@H]3[C@]45C(Nc6c5cccc6)=C([C@H](C3)[C@@]1(C(=O)C)C[C@H]2C4)C(=O)OC
Title of publication	A Synthesis of Alsmaphorazine B Demonstrates the Chemical Feasibility of a New Biogenetic Hypothesis.
Authors of publication	Hong, Allen Y.; Vanderwal, Christopher D.
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	23
Pages of publication	7306 - 7309
a	6.085 ± 0.0004 Å
b	23.7722 ± 0.0015 Å
c	11.9955 ± 0.0007 Å
α	90°
β	103.126 ± 0.0008°
γ	90°
Cell volume	1689.86 ± 0.18 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1278
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4123799.cif
140131	2015-07-05	cif/ Updating files of 4123799, 4123800 Original log message: Adding full bibliography for 4123799--4123800.cif.	4123799.cif
138402	2015-06-06	cif/ Adding structures of 4123799 via cif-deposit CGI script.	4123799.cif