Crystal Structure of 1:1 Complex Crystal between 4-(3-Chlorobenzyloxy)-6-methyl-2-pyrone and Maleimide
Shimo, Tetsuro; Kamimura, Kazutaka; Nogita, Rika; Yasutake, Mikio; Shinmyozu, Teruo; Somekawa, Kenichi; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x43–x44; doi:10.2116/analscix.19.x43

data_1100671
_publ_section_title
;
 Crystal Structure of 1:1 Complex Crystal between
 4-(3-Chlorobenzyloxy)-6-methyl-2-pyrone and Maleimide
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x43
_journal_page_last               x44
_journal_paper_doi               10.2116/analscix.19.x43
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C17 H14 Cl N O5 '
_chemical_formula_sum            'C17 H14 Cl N O5'
_chemical_formula_weight         347.75
_chemical_melting_point          ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                65.101(10)
_cell_angle_beta                 87.60(2)
_cell_angle_gamma                71.910(9)
_cell_formula_units_Z            2
_cell_length_a                   7.181(2)
_cell_length_b                   11.123(4)
_cell_length_c                   11.686(4)
_cell_measurement_reflns_used    5822
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     800.5(4)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8655
_diffrn_measured_fraction_theta_max 0.8655
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5022
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.300
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.38
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   ?
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.280
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     273
_refine_ls_number_reflns         2294
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.0139
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00308|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                2294
_reflns_number_total             3172
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C17 H14 Cl N O5 '
_cod_database_code               1100671