Crystallography Open Database

Information card for entry 1506285

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Structure parameters

Formula	C37 H52 N2 O7
Calculated formula	C37 H52 N2 O7
SMILES	O([C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@]1(CC[C@@]1([C@@H]2[C@H]([C@@]2(OC2)C)CC1)C)C)C)C)C(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
Title of publication	Stereochemical course in water addition during LUP1-catalyzed triterpene cyclization.
Authors of publication	Kushiro, Tetsuo; Hoshino, Masaki; Tsutsumi, Takehiko; Kawai, Ken-ichi; Shiro, Motoo; Shibuya, Masaaki; Ebizuka, Yutaka
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	24
Pages of publication	5589 - 5592
a	7.942 ± 0.005 Å
b	10.334 ± 0.006 Å
c	19.787 ± 0.012 Å
α	90°
β	92.16 ± 0.05°
γ	90°
Cell volume	1622.8 ± 1.7 Å³
Cell temperature	93.1 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 significantly intense reflections	0.053
Weighted residual factors for all reflections included in the refinement	0.112
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1506285.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506285.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1506285.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506285.cif
48153	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506285 via cif-deposit CGI script.	1506285.cif