(IUCr) Crystallography Journals Online checkcif report

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Acta Cryst. (2008). E64, o2219-o2220 [ doi:10.1107/S1600536808034582 ]

Ethyl 3-hydroxy-13-methyl-4'-phenyl-2'-(3,4,5-trimethoxyphenyl)-6,7,8,9,11,12,13,14,15,16-decahydrospiro[cyclopenta[a]phenanthrene-16,3'-pyrrolidine]-5'-carboxylate

E. T. S. Kamala, R. Murugan, S. Nirmala, L. Sudha and S. S. Narayanan

Online 31 October 2008

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (C-C) = 0.005 Å
R factor = 0.047
wR factor = 0.132
Data-to-parameter ratio = 8.1

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT220_ALERT_2_A Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       4.83 Ratio

Author Response: ...This is due to the large thermal liberation of terminal group of the side chain.

PLAT241_ALERT_2_A Check High      Ueq as Compared to Neighbors for        C16

Author Response: ...This is due to an unfixed very close positional disorder of C16

PLAT601_ALERT_2_A Structure Contains Solvent Accessible VOIDS of .     218.00 A   3

Author Response: ...Difference map shows no unaccounted electron density.

PLAT707_ALERT_1_A D...A   Calc   26.097(4), Rep    3.378(4), Dev..    5679.75 Sigma
              C39  -O3      1.555   4.545                                      
PLAT726_ALERT_1_A H...A   Calc    25.97000, Rep     2.56000 Dev...      23.41 Ang. 
              H39A -O3      1.555   4.545                                      
PLAT728_ALERT_1_A D-H..A  Calc       97.00, Rep      144.00 Dev...      47.00 Deg. 
              C39  -H39A -O3      1.555   1.555   4.545                        

Alert level B
PLAT222_ALERT_3_B Large Non-Solvent    H     Ueq(max)/Ueq(min) ...       4.88 Ratio
PLAT417_ALERT_2_B Short Inter D-H..H-D       H1A    ..  H2A     ..       1.87 Ang. 

Alert level C
            Value of measurement temperature given =   293.000
            Value of melting point given =     0.000
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C32

Author Response: ...This is due to an unfixed very close positional disorder of C16

PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT318_ALERT_2_C Check Hybridisation of  N1     in Main Residue .          ?     
PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds (x 1000) Ang ...          5      
PLAT360_ALERT_2_C Short  C(sp3)-C(sp3) Bond  C37    -   C38    ...       1.41 Ang. 
PLAT420_ALERT_2_C D-H Without Acceptor       N1     -   H1A    ...          ?      
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT234_ALERT_4_C Large Hirshfeld Difference O4     --  C36     ..       0.10  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C16    --  C17     ..       0.11  Ang.
PLAT234_ALERT_4_C Large Hirshfeld Difference C32    --  C33     ..       0.17  Ang.

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           25.00
           From the CIF: _reflns_number_total               3462
           Count of symmetry unique reflns         3462
           Completeness (_total/calc)            100.00%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured         0
           Fraction of Friedel pairs measured     0.000
           Are heavy atom types Z>Si present         no
PLAT860_ALERT_3_G Note: Number of Least-Squares Restraints .......        319      
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K    
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K    
PLAT791_ALERT_4_G The Model has Chirality at C1      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C2      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C3      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C4      (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C6      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C9      (Verify) ....          R      
PLAT791_ALERT_4_G The Model has Chirality at C18     (Verify) ....          S      
PLAT791_ALERT_4_G The Model has Chirality at C19     (Verify) ....          R      

   6 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
  10 ALERT level C = Check and explain
  12 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   9 ALERT type 2 Indicator that the structure model may be wrong or deficient
   3 ALERT type 3 Indicator that the structure quality may be low
  12 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check