Crystal structure of 3-(2-amino-1,3-selenazol-4-yl)-2H-chromen-2-one – dimethylformamide (1/1), C15H15N3O3Se
Alias, Nurul Zawani; Ahmad, Wan Yaacob Wan; Hassan, Nurul Izzaty; Yamin, Bohari M.; Ngatiman, Mohammad Fadzlee; Zeitschrift für Kristallographie - New Crystal Structures 232 (2017) 607–609; doi:10.1515/ncrs-2016-0368

data_8106617
_publ_section_title
;
 Crystal structure of 3-(2-amino-1,3-selenazol-4-yl)-2H-chromen-2-one --
 dimethylformamide (1/1), C15H15N3O3Se
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              607
_journal_page_last               609
_journal_paper_doi               10.1515/ncrs-2016-0368
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C12 H8 N2 O2 Se, C3 H7 N O'
_chemical_formula_sum            'C15 H15 N3 O3 Se'
_chemical_formula_weight         364.26
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                93.844(2)
_cell_angle_beta                 106.344(2)
_cell_angle_gamma                110.816(2)
_cell_formula_units_Z            4
_cell_length_a                   9.5686(7)
_cell_length_b                   12.3795(9)
_cell_length_c                   14.7854(11)
_cell_measurement_reflns_used    13033
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      28.418
_cell_measurement_theta_min      2.923
_cell_volume                     1543.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_min         2.923
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.449
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.490
_exptl_crystal_size_min          0.480
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+1.3895P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.1066
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4768
_reflns_number_total             7728
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2016-0368_suppl.cif
_cod_data_source_block           wanya1_0m
_cod_database_code               8106617
_shelx_estimated_absorpt_t_min   0.374
_shelx_estimated_absorpt_t_max   0.386
_shelxl_version_number           2013-4
_shelx_res_checksum              48704
_shelx_hkl_checksum              92469