Crystallography Open Database

Information card for entry 4515842

Preview

Structure parameters

Formula	C33 H39 N O4
Calculated formula	C33 H39 N O4
SMILES	n1c2[C@]3([C@H](Cc2cc(c1c1ccccc1)C(=O)OCC)[C@@H]1[C@@H](CC3)[C@]2(C(=CC1)C[C@H](OC(=O)C)CC2)C)C
Title of publication	Synthesis of D-Ring Annulated Pyridosteroids from β-Formyl Enamides and Their Biological Evaluations.
Authors of publication	Nongthombam, Geetmani Singh; Borah, Kasmika; Muinao, Thingreila; Silla, Yumnam; Pal, Mintu; Deka Boruah, Hari Prasanna; Boruah, Romesh Chandra
Journal of publication	ACS combinatorial science
Year of publication	2019
Journal volume	21
Journal issue	1
Pages of publication	11 - 27
a	14.7787 ± 0.0006 Å
b	5.9377 ± 0.0002 Å
c	16.8849 ± 0.0007 Å
α	90°
β	107.428 ± 0.002°
γ	90°
Cell volume	1413.66 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.08
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1371
Weighted residual factors for all reflections included in the refinement	0.1547
Goodness-of-fit parameter for all reflections included in the refinement	1.0335
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4515842.cif
225942	2019-11-10	cif/ Adding structures of 4515842 via cif-deposit CGI script.	4515842.cif