Crystal Structure of Ciclopirox Olamine
Akimoto, Toshio; Hirayama, Noriaki; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x21–x22; doi:10.2116/analscix.19.x21

data_1100660
_publ_section_title
;
 Crystal Structure of Ciclopirox Olamine
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x21
_journal_page_last               x22
_journal_paper_doi               10.2116/analscix.19.x21
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C26 H41 N3 O5 '
_chemical_formula_sum            'C26 H41 N3 O5'
_chemical_formula_weight         475.63
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   26.0133(6)
_cell_length_b                   26.0133(6)
_cell_length_c                   15.8980(8)
_cell_measurement_reflns_used    46398
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      2.4
_cell_volume                     10758.0(6)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9895
_diffrn_measured_fraction_theta_max 0.9895
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5419
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            110718
_diffrn_reflns_theta_full        67.76
_diffrn_reflns_theta_max         67.76
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.906
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4128.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       22(12)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.293
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3341
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s(Fo^2^) + 0.5000]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3341
_reflns_number_total             5017
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_Hall     'I 4bw -1bw'
_cod_original_sg_symbol_H-M      'I 41/a (origin at -1)'
_cod_original_formula_sum        'C26 H41 N3 O5 '
_cod_database_code               1100660