Crystallography Open Database

Information card for entry 1545573

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Structure parameters

Formula	C24 H27 N3 O6
Calculated formula	C24 H27 N3 O6
SMILES	O=C(OCC)[C@]12[C@]3(N(C(=O)OC)c4c(cccc4)[C@@]3(C#N)CC2)CC[C@@]2(NC(=O)C=C2)C1.O.O=C(OCC)[C@@]12[C@@]3(N(C(=O)OC)c4c(cccc4)[C@]3(C#N)CC2)CC[C@]2(NC(=O)C=C2)C1.O
Title of publication	Total Synthesis of (±)-Grandilodine B.
Authors of publication	Wang, Chunyu; Wang, Zhonglei; Xie, Xiaoni; Yao, Xiaotong; Li, Guang; Zu, Liansuo
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1828 - 1830
a	10.4886 ± 0.0007 Å
b	20.6885 ± 0.0018 Å
c	10.5508 ± 0.0007 Å
α	90°
β	96.517 ± 0.009°
γ	90°
Cell volume	2274.7 ± 0.3 Å³
Cell temperature	107.1 K
Ambient diffraction temperature	107.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0524
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545573.cif
196188	2017-05-05	cif/ Updating files of 1545573 Original log message: Adding full bibliography for 1545573.cif.	1545573.cif
194274	2017-03-16	cif/ Adding structures of 1545573 via cif-deposit CGI script.	1545573.cif