(<i>E</i>)-2-Methyl-5-(1-naphthylmethyl)cinnamic acid
Gerkin, Roger E.; Acta Crystallographica Section C 56 (2000) 674–676; doi:10.1107/S0108270100002778

data_2011000
_publ_section_title
;
 (<i>E</i>)-2-Methyl-5-(1-naphthylmethyl)cinnamic acid
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              674
_journal_page_last               676
_journal_paper_doi               10.1107/S0108270100002778
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H18 O2'
_chemical_formula_sum            'C21 H18 O2'
_chemical_formula_weight         302.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.122(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.9420(10)
_cell_length_b                   5.932(2)
_cell_length_c                   17.2650(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.4
_cell_measurement_theta_min      13.2
_cell_volume                     1649.1(6)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;  MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'TEXSAN and PLATON (Spek, 1990)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC5S'
_diffrn_measurement_method       'omega scans '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .043
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            3942
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         2.03
_diffrn_standards_decay_%
'+- 1.6  (average maximum relative intensity)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    .077
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_description       'cut column '
_exptl_crystal_F_000             640
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .15
_refine_diff_density_max         .54
_refine_diff_density_min         -.49
_refine_ls_extinction_method     ' none'
_refine_ls_goodness_of_fit_ref   1.36
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         3816
_refine_ls_R_factor_gt           .057
_refine_ls_shift/su_max          .0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     '1/[\s^2^~cs~ + (0.004 I)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                1452
_reflns_number_total             3816
_reflns_threshold_expression     'I >2.00\s~I~'
_cod_data_source_file            fr1261.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value ' not measured' was changed to
'?' - the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1649.2(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2011000