Synthesis of models of the BC ring systems of MPC1001 and MPC1001F
Shuai Dong; Kiran Indukuri; Derrick L. J. Clive; Jin-Ming Gao; Chem.Commun. 52 (2016) 8271–; doi:

data_7119653
_publ_section_title
;
 Synthesis of models of the BC ring systems of MPC1001 and MPC1001F
;
_journal_name_full               Chem.Commun.
_journal_page_first              8271
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C11 H16 N2 O5 S'
_chemical_formula_sum            'C11 H16 N2 O5 S'
_chemical_formula_weight         288.32
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-17 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.8233(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.03667(17)
_cell_length_b                   6.90757(13)
_cell_length_c                   21.7122(4)
_cell_measurement_reflns_used    9265
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      73.93
_cell_measurement_theta_min      4.13
_cell_volume                     1335.44(4)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXD (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9189
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.105
_diffrn_reflns_theta_min         4.133
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3361
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       rod
_exptl_crystal_F_000             608
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.744
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0731P)^2^+0.8643P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1373
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2517
_reflns_number_total             2664
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04169h3.cif
_cod_data_source_block           dlc1604
_cod_original_cell_volume        1335.43(4)
_cod_database_code               7119653
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.274
_shelx_estimated_absorpt_t_max   0.862
_shelx_res_checksum              2733
_solvent_exptl_crystal_recrystallization_method
'methanol, diethyl ether, hexanes'