Two Nitro-α-methoxy-<i>trans</i>-chalcones
Bolte, M.; Schütz, G.; Bader, H. J.; Acta Crystallographica Section C 52 (1996) 2807–2809; doi:10.1107/S0108270196007913

data_2005641
_publ_section_title
;
 Two Nitro-\a-methoxy-<i>trans</i>-chalcones
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2807
_journal_page_last               2809
_journal_paper_doi               10.1107/S0108270196007913
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C16 H13 N1 O4'
_chemical_formula_sum            'C16 H13 N O4'
_chemical_formula_weight         283.27
_chemical_melting_point          356
_chemical_name_common            3-Nitro-\a-methoxy-trans-chalcone
_chemical_name_systematic
;
3-(3-Nitro-phenyl)-2-methoxy-1-phenyl-prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                95.01(1)
_cell_angle_beta                 97.17(1)
_cell_angle_gamma                101.50(1)
_cell_formula_units_Z            2
_cell_length_a                   8.384(1)
_cell_length_b                   8.783(1)
_cell_length_c                   9.492(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      35.0
_cell_measurement_theta_min      30.0
_cell_volume                     675.03(14)
_computing_cell_refinement       SDP
_computing_data_collection       'SDP (Enraf-Nonius, 1985)'
_computing_data_reduction        SDP
_computing_molecular_graphics    'XP (Siemens XTL-Plus)'
_computing_structure_refinement  'SHELXL96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4 four-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3743
_diffrn_reflns_theta_max         59.96
_diffrn_reflns_theta_min         4.73
_diffrn_standards_decay_%        1.20
_diffrn_standards_interval_time  92
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow transparent'
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.196
_refine_ls_extinction_coef       0.091(4)
_refine_ls_extinction_method     SHELXL96
_refine_ls_goodness_of_fit_all   1.129
_refine_ls_goodness_of_fit_obs   1.141
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_restrained_S_obs      1.141
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0369P)^2^ + 0.1912P]
where P = (F~o~^2^ + 2Fc^2^)/3
;
_refine_ls_wR_factor_all         0.1132
_refine_ls_wR_factor_obs         0.1122
_reflns_number_observed          1929
_reflns_number_total             2000
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ka1206.cif
_cod_data_source_block           schue1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_original_cell_volume        675.03(13)
_cod_database_code               2005641