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Crystal structure of a dehydroabietate derivative
Author(s) -
Padha Naresh,
Singh Vinod,
Subramaniun E.,
Gupta K. K.,
Taneja S. C.,
Goswami K. N.
Publication year - 1995
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.2170300114
Subject(s) - orthorhombic crystal system , chemistry , ring (chemistry) , crystal structure , isopropyl , crystallography , derivative (finance) , envelope (radar) , unit (ring theory) , group (periodic table) , crystal (programming language) , stereochemistry , mathematics , medicinal chemistry , organic chemistry , telecommunications , radar , mathematics education , computer science , financial economics , programming language , economics
The crystal structure of methyl‐16, nor‐5‐hydroxy‐6,7,15‐trioxo dehydroabietate has been determined from three‐dimensional X‐ray diffraction data. The compound crystallizes in the orthorhombic space group P2 1 2 1 2 with unit cell parameters a = 19.226(3) Å, b = 11.075(3) Å, c = 8.375(2) Å, Z = 4, V = 1783.3(7) Å 3 , d 0 = 1.36 gcm −3 . The gross structure was determined by direct methods which on refinement yielded a final value of R index as 0.038. Ring A is a chair, ring B an envelope whereas the ring C adopts a strictly planar conformation. The rings A and B are trans fused. The ester group at C4 is cis fused to methyl carbon C15 whereas another methyl carbon C18 and oxo O(15) of the isopropyl group at C13 are rotated to positions 0.107(3) Å and 0.179(2) Å out of the plane of ring C.