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Acta Cryst. (2012). E68, o32-o33  [ doi:10.1107/S1600536811051221 ]

4',5-Dihydroxy-7-methoxyflavanone dihydrate

I. Brito, J. Bórquez, M. Simirgiotis, A. Cárdenas and M. López-Rodríguez

Online 7 December 2011


Key indicators

checkCIF/PLATON results

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Alert level A PLAT029_ALERT_3_A _diffrn_measured_fraction_theta_full Low ....... 0.889
Author Response: The single-crystal used was extremely small and curved. However, the reduced precision does not seriously affect the molecular skeleton and molecular arrangement.

Alert level B PLAT911_ALERT_3_B Missing # FCF Refl Between THmin & STh/L= 0.600 186
Alert level C PLAT340_ALERT_3_C Low Bond Precision on C-C Bonds ............... 0.0066 Ang PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 5 PLAT912_ALERT_4_C Missing # of FCF Reflections Above STh/L= 0.600 90
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 28.40 From the CIF: _reflns_number_total 2021 Count of symmetry unique reflns 2303 Completeness (_total/calc) 87.76% 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 PLAT005_ALERT_5_G No _iucr_refine_instructions_details in CIF .... ? 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 Note: The Model has Chirality at C2 (Verify) S PLAT981_ALERT_1_G No non-zero f" Anomalous Scattering Values Found ?
1 ALERT level A = Most likely a serious problem - resolve or explain 1 ALERT level B = A potentially serious problem, consider carefully 3 ALERT level C = Check. Ensure it is not caused by an omission or oversight 6 ALERT level G = General information/check it is not something unexpected 3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 3 ALERT type 4 Improvement, methodology, query or suggestion 1 ALERT type 5 Informative message, check

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