2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene
Müller, Gerhard; Lutz, Martin; Lachmann, Joachim; Acta Crystallographica Section C 50 (1994) 1318–1320; doi:10.1107/S0108270194001435

data_2009993
_publ_section_title
;
 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1318
_journal_page_last               1320
_journal_paper_doi               10.1107/S0108270194001435
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C14 H14 O3'
_chemical_formula_weight         230.25
_chemical_melting_point          454.15
_chemical_name_systematic
;
 2-Acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                88.770(10)
_cell_angle_beta                 73.900(10)
_cell_angle_gamma                76.200(10)
_cell_formula_units_Z            2
_cell_length_a                   7.2690(10)
_cell_length_b                   7.5170(10)
_cell_length_c                   10.7000(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      21.67
_cell_measurement_theta_min      15.55
_cell_volume                     544.89(12)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics
'ORTEPII (Johnson, 1976); SCHAKAL92 (Keller,1992)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      215(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4 4-circle'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_av_sigmaI/netI    0.0179
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4992
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_description       plate
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.040
_refine_ls_goodness_of_fit_obs   1.081
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.081
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_obs          0.0431
_refine_ls_shift/esd_max         0.105
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^ +0.0697P] where P=(Fo^2^ + 2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1446
_refine_ls_wR_factor_obs         0.1277
_reflns_number_observed          1851
_reflns_number_total             2494
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            se1049.cif
_cod_data_source_block           k11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '181_C' was changed to '454.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '181_C' was changed to '454.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' calc
w=1/[\s^2^(Fo^2^)+(0.0924P)^2^ +0.0697P] where P=(Fo^2^ +
2F~c~^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^ +0.0697P] where P=(Fo^2^ +
2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        544.90(10)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2009993