1-(Hydroxymethyl)-3,5-dimethylpyrazole
Radosavljević Evans, Ivana; Mészáros Szécsényi, Katalin; Leovac, Vukadin, M.; Acta Crystallographica Section E 61 (2005) o625–o626; doi:10.1107/S1600536805003971

data_2205374
_publ_section_title
;
 1-(Hydroxymethyl)-3,5-dimethylpyrazole
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o625
_journal_page_last               o626
_journal_paper_doi               10.1107/S1600536805003971
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H10 N2 O1'
_chemical_formula_moiety         'C6 H10 N2 O1'
_chemical_formula_sum            'C6 H10 N2 O'
_chemical_formula_weight         126.16
_chemical_name_systematic
;
1-(hydroxymethyl)-3,5-dimethylpyrazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 107.3960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2877(2)
_cell_length_b                   11.9265(3)
_cell_length_c                   8.1586(2)
_cell_measurement_reflns_used    6570
_cell_measurement_temperature    120
_cell_measurement_theta_max      34.25
_cell_measurement_theta_min      3.1
_cell_volume                     676.68(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ATOMS (Dowty, 2000)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13356
_diffrn_reflns_theta_full        33.106
_diffrn_reflns_theta_max         34.49
_diffrn_reflns_theta_min         3.12
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             272
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.31
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         2113
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Chebychev polynomial, (Watkin, 1994; Prince, 1982):
w = 1.0/[A~0~T~0~(x) + A~1~T~1~(x) ... + A~n-1~]T~n-1~(x)],
where A~i~ are the Chebychev coefficients listed below and
x = F~c~/F~max~; method = Robust Weighting (Prince, 1982);
W = w[1-(\dF/6\sF)^2^]^2^; A~i~ are 3.44 4.59 1.31
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.104
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                2113
_reflns_number_total             2742
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6045.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H10 N2 O1'
_cod_database_code               2205374
_cod_database_fobs_code          2205374