3-(2-Hydroxyphenylamino)-5,5-dimethylcyclohex-2-enone
Héctor Novoa de Armas; Norbert M. Blaton; Oswald M. Peeters; Camiel J. De Ranter; Margarita Suárez Navarro; Yamila Verdecia Reyes; Estael Ochoa Rodríguez; Esperanza Salfrán Solano; Acta Crystallographica Section C 55 (1999) 1029–1031; doi:10.1107/S0108270199004369

data_2008595
_publ_section_title
;
 3-(2-Hydroxyphenylamino)-5,5-dimethylcyclohex-2-enone
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1029
_journal_page_last               1031
_journal_paper_doi               10.1107/S0108270199004369
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C14 H17 N O2'
_chemical_formula_weight         231.29
_chemical_name_systematic
;
3-(2'-hydroxyphenylamino)-5,5-dimethyl-2-cyclohexenone
;
_space_group_IT_number           7
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.04(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.208(2)
_cell_length_b                   6.291(4)
_cell_length_c                   14.432(5)
_cell_measurement_reflns_used    33
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.96
_cell_measurement_theta_min      12.74
_cell_volume                     634.9(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'DIAMOND (Bergerhoff, 1996)'
_computing_publication_material
;
PLATON (Spek, 1990), PARST (Nardelli, 1983, 1995)
and PARSTCIF (Nardelli, 1991)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_measurement_device_type  'Siemens P4 four-circle'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1812
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        .5
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .650
_exptl_absorpt_correction_T_max  .823
_exptl_absorpt_correction_T_min  .751
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .12
_refine_diff_density_min         -.12
_refine_ls_extinction_coef       .096(7)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_all   1.139
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         1404
_refine_ls_R_factor_all          .044
_refine_ls_R_factor_gt           .043
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0988P)^2^+0.0568P]  where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .133
_refine_ls_wR_factor_ref         .133
_reflns_number_gt                1381
_reflns_number_total             1404
_reflns_threshold_expression     'F^2^ > 2\s(F^2^)'
_cod_data_source_file            na1416.cif
_cod_data_source_block           na1416
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P c'
_cod_original_formula_sum        'C14 H17 N1 O2'
_cod_database_code               2008595