Packing polymorphism in the crystal structure of 4,5-dimethoxy-2-nitrobenzyl acetate
Kasuga, Noriko Chikaraishi; Saito, Yusuke; Sato, Hiroyasu; Yamaguchi, Kazuo; Acta Crystallographica Section E 71 (2015) 483–486; doi:10.1107/S2056989015006714

data_2240659
_publ_section_title
;
 Packing polymorphism in the crystal structure of
 4,5-dimethoxy-2-nitrobenzyl acetate
;
_journal_coeditor_code           IS5391
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              483
_journal_page_last               486
_journal_paper_doi               10.1107/S2056989015006714
_journal_volume                  71
_journal_year                    2015
_chemical_formula_moiety         'C11 H13 N O6'
_chemical_formula_sum            'C11 H13 N O6'
_chemical_formula_weight         255.22
_chemical_name_common            '4,5-Dimethoxy-2-nitrobenzyl acetate'
_chemical_name_systematic
;
4,5-Dimethoxy-2-nitrobenzyl Acetate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.077(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.476(3)
_cell_length_b                   10.714(3)
_cell_length_c                   10.266(3)
_cell_measurement_reflns_used    2424
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1112.6(6)
_computing_cell_refinement
;
<i>CrystalClear-SM Expert</i>
;
_computing_data_collection
;
<i>CrystalClear-SM Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear-SM Expert</i>
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
<i>Yadokari-XG</i> (Wakita, 2001)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2004 (Burla <i>et al.</i>, 2005)
;
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
;
Rigaku Mercury375R (2x2 bin mode)
;
_diffrn_measurement_method       'profile data from \w-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9498
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  0.970
_exptl_absorpt_correction_T_min  0.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       neecle
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.555
_exptl_crystal_size_mid          0.536
_exptl_crystal_size_min          0.245
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0689P)^2^+0.4454P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1297
_reflns_number_gt                1769
_reflns_number_total             2058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5391sup1.cif
_cod_data_source_block           yellow
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240659
_cod_database_fobs_code          2240659