Synthesis and Crystal Structure of (2-Hydroxy-5-methyl phenyl)phenyl Methanone
Mahendra, M.; Doreswamy, B. H.; Khanum, S. A.; Shashikanth, S.; Sudha, B. S.; Sridhar, M. A.; Prasad, J. S.; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x29–x30; doi:10.2116/analscix.19.x29

data_1100664
_publ_section_title
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 Synthesis and Crystal Structure of (2-Hydroxy-5-methyl phenyl)phenyl Methanone
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x29
_journal_page_last               x30
_journal_paper_doi               10.2116/analscix.19.x29
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C14 H12 O2'
_chemical_formula_sum            'C14 H12 O2'
_chemical_formula_weight         212.24
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   5.8820(5)
_cell_length_b                   12.1040(5)
_cell_length_c                   30.580(3)
_cell_measurement_temperature    293
_cell_volume                     2177.2(3)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.562
_diffrn_measured_fraction_theta_max 0.562
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            3987
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        32.55
_diffrn_reflns_theta_max         32.55
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             896
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       0.010(4)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1185P)^2^+0.6250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1965
_refine_ls_wR_factor_ref         0.2227
_reflns_number_gt                1543
_reflns_number_total             2221
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
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_cod_database_code               1100664