Acta Cryst. (2004). E60, o1598-o1600  [ doi:10.1107/S1600536804020392 ]

(1R*,4R*,5S*,12S*,13R*)-9-Acetoxycembra-8(E),15(17)-dien-16,4-olide monohydrate

C.-X. Zhang, C.-Z. Liao, W.-G. Lu and L.-M. Zeng

Online 28 August 2004

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean (C-C) = 0.004 Å
• R factor = 0.039
• wR factor = 0.111
• Data-to-parameter ratio = 10.1

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT417_ALERT_2_B Short Inter D-H..H-D       H2     ..  H2C     ..       1.83 Ang.  

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT601_ALERT_2_C Structure Contains Solvent Accessible VOIDS of .      48.00 A   3  

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           27.19
           From the CIF: _reflns_number_total               2451
           Count of symmetry unique reflns         2485
           Completeness (_total/calc)             98.63%
           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

   0 ALERT level A = In general: serious problem
   1 ALERT level B = Potentially serious problem
   2 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
   0 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion

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