(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2005). E61, o2274-o2276 [ doi:10.1107/S1600536805019410 ]

(5R,6R,7R,9R,13R,14S)-21-Cyclopropylmethyl-6,14-endo-ethano-2',3',4',5',7,8-hexahydro-4',4',5',5'-tetramethylfurano[2',3'6,7]normorphide hydrochloride methanol solvate

J. Cejka, B. Kratochvíl, M. Chudík and A. Jegorov

Online 24 June 2005

Key indicators

Single-crystal X-ray study
T = 295 K
Mean (C-C) = 0.002 Å
R factor = 0.041
wR factor = 0.049
Data-to-parameter ratio = 10.0

checkCIF/PLATON results

No syntax errors found




Alert level C
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT220_ALERT_2_C Large Non-Solvent    C     Ueq(max)/Ueq(min) ...       2.54 Ratio 
PLAT353_ALERT_3_C Long    N-H Bond (0.87A)   N17    -   H171   ...       1.01 Ang.  
PLAT355_ALERT_3_C Long    O-H Bond (0.82A)   O4     -   H541   ...       1.02 Ang.  
PLAT414_ALERT_2_C Short Intra D-H..H-X       H81    ..  H171    ..       1.94 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           76.86
           From the CIF: _reflns_number_total               5505
           Count of symmetry unique reflns         3191
           Completeness (_total/calc)            172.52%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      2314
           Fraction of Friedel pairs measured     0.725
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   2 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion