Crystallography Open Database

Information card for entry 4109429

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Structure parameters

Formula	C41 H50 N2 O10
Calculated formula	C41 H50 N2 O10
SMILES	O1C(CC[C@@]21O[C@@H]1[C@H]([C@@H]2C)[C@]2([C@H](OC(=O)c3ccc(N(=O)=O)cc3)C[C@@H]3[C@]4(CC[C@H](OC(=O)c5ccc(N(=O)=O)cc5)C[C@@H]4CC[C@H]3[C@H]2C1)C)C)(C)C
Title of publication	Syntheses of the Eastern Halves of Ritterazines B, F, G, and H, Leading to Reassignment of the 5,5-Spiroketal Stereochemistry of Ritterazines B and F
Authors of publication	Scott T. Phillips; Matthew D. Shair
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	6589 - 6598
a	6.6933 ± 0.0013 Å
b	21.217 ± 0.004 Å
c	26.837 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	3811.2 ± 1.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.1969
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	0.646
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
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4109429.cif
178840	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/94.	4109429.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109429.cif
58203	2012-05-25	cif/ Adding structures of 4109429 via cif-deposit CGI script.	4109429.cif